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

• ChemBase编号: 850258
• 分子式: C28H35ClF4N4O
• 平均质量: 555.0503128
• 单一同位素质量: 554.24355232
• SMILES: N1(C[C@@H]([C@H](N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)CCC(=O)Nc1cc(c(cc1)F)Cl)C(C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C28H35ClF4N4O/c1-19(2)37-11-10-26(20(18-37)6-9-27(38)34-22-7-8-25(30)24(29)17-22)36-14-12-35(13-15-36)23-5-3-4-21(16-23)28(31,32)33/h3-5,7-8,16-17,19-20,26H,6,9-15,18H2,1-2H3,(H,34,38)/t20-,26+/m0/s1
• InChIKey: FQBBJPURPARROT-RXFWQSSRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.13439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1424801
• LogD (pH = 7.4): 3.6097684
• Log P: 5.8357143
• 摩尔折射率: 145.7112 cm^3
• 极化性: 54.07447 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.73
• LOG S: -6.97
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6