3-(1-methylpiperidin-2-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 865412
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(c2cc(CNC(=O)CCC3N(C)CCCC3)ccc2)CCCC1
• Canonical SMILES: O=C(CCC1CCCCN1C)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C20H31N3O/c1-22-12-3-2-8-18(22)10-11-20(24)21-16-17-7-6-9-19(15-17)23-13-4-5-14-23/h6-7,9,15,18H,2-5,8,10-14,16H2,1H3,(H,21,24)
• InChIKey: FLLMMIWNSZPZMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}propanamide
• 别名: 3-(1-methyl-2-piperidinyl)-N-[3-(1-pyrrolidinyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.05766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.72211176
• LogD (pH = 7.4): 0.6471566
• Log P: 2.759008
• 摩尔折射率: 100.6404 cm^3
• 极化性: 38.534084 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.57
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6