3-(piperidin-3-yl)-N-{[1-(pyrrolidin-1-yl)cyclohexyl]methyl}benzamide

• ChemBase编号: 831301
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: N1(C2(CNC(=O)c3cc(C4CNCCC4)ccc3)CCCCC2)CCCC1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCC1(CCCCC1)N1CCCC1
• InChI: InChI=1S/C23H35N3O/c27-22(20-9-6-8-19(16-20)21-10-7-13-24-17-21)25-18-23(11-2-1-3-12-23)26-14-4-5-15-26/h6,8-9,16,21,24H,1-5,7,10-15,17-18H2,(H,25,27)
• InChIKey: WEKRAYVELDTXKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-3-yl)-N-{[1-(pyrrolidin-1-yl)cyclohexyl]methyl}benzamide
• IUPAC传统名: 3-(piperidin-3-yl)-N-{[1-(pyrrolidin-1-yl)cyclohexyl]methyl}benzamide
• 别名: 3-piperidin-3-yl-N-[(1-pyrrolidin-1-ylcyclohexyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.988852
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.2419093
• LogD (pH = 7.4): -1.2774814
• Log P: 3.378062
• 摩尔折射率: 111.841 cm^3
• 极化性: 43.42793 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.92
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5