3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 831439
• 分子式: C25H29F3N2O
• 平均质量: 430.5057696
• 单一同位素质量: 430.22319822
• SMILES: C(c1cc(CNC(=O)CCC2CCN(C3Cc4c(C3)cccc4)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H29F3N2O/c26-25(27,28)22-7-3-4-19(14-22)17-29-24(31)9-8-18-10-12-30(13-11-18)23-15-20-5-1-2-6-21(20)16-23/h1-7,14,18,23H,8-13,15-17H2,(H,29,31)
• InChIKey: VQAMTHADGOAKNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 14.223427
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5700108
• LogD (pH = 7.4): 2.4938848
• Log P: 5.028295
• 摩尔折射率: 117.1987 cm^3
• 极化性: 44.07134 Å^3
• 极化表面积: 32.34 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1
• Log P: 4.76
• LOG S: -6.6
• 极化表面积: 32.34 Å^2