N-[(2-fluorophenyl)methyl]-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide

• ChemBase编号: 619232
• 分子式: C32H37F4N5O
• 平均质量: 583.6626928
• 单一同位素质量: 583.29342371
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3cnccc3)CCC(=O)NCc3c(F)cccc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1ccccc1F)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C32H37F4N5O/c33-29-9-2-1-6-25(29)21-38-31(42)11-10-26-23-39(22-24-5-4-13-37-20-24)14-12-30(26)41-17-15-40(16-18-41)28-8-3-7-27(19-28)32(34,35)36/h1-9,13,19-20,26,30H,10-12,14-18,21-23H2,(H,38,42)/t26-,30+/m0/s1
• InChIKey: WWCLDSZWAANWKS-FREGXXQWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• 别名: N-(2-fluorobenzyl)-3-((3S*,4R*)-1-(3-pyridinylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.969736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4782811
• LogD (pH = 7.4): 3.0637925
• Log P: 4.6719923
• 摩尔折射率: 157.2489 cm^3
• 极化性: 58.96032 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -6.05
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 9