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

• ChemBase编号: 438450
• 分子式: C31H44F3N5O
• 平均质量: 559.7091696
• 单一同位素质量: 559.34979571
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)CC(C)C)CCC(=O)N(CCc3ncccc3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CC(CN1CC[C@H]([C@H](C1)CCC(=O)N(CCc1ccccn1)C)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C31H44F3N5O/c1-24(2)22-37-16-13-29(25(23-37)10-11-30(40)36(3)15-12-27-8-4-5-14-35-27)39-19-17-38(18-20-39)28-9-6-7-26(21-28)31(32,33)34/h4-9,14,21,24-25,29H,10-13,15-20,22-23H2,1-3H3/t25-,29+/m0/s1
• InChIKey: PXOPTPPZQRUAMZ-ABYGYWHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.29187584
• LogD (pH = 7.4): 2.0189826
• Log P: 4.591281
• 摩尔折射率: 155.238 cm^3
• 极化性: 58.880085 Å^3
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.94
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 9