2-(piperidin-1-yl)-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 672145
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(CC(CNC(=O)CN2CCCCC2)CCC1)Cc1ccncc1
• Canonical SMILES: O=C(CN1CCCCC1)NCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C19H30N4O/c24-19(16-22-10-2-1-3-11-22)21-13-18-5-4-12-23(15-18)14-17-6-8-20-9-7-17/h6-9,18H,1-5,10-16H2,(H,21,24)
• InChIKey: REHGEHKSZDZQRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-1-yl)-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(piperidin-1-yl)-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}acetamide
• 别名: 2-piperidin-1-yl-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.609054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.025173
• LogD (pH = 7.4): -0.56205386
• Log P: 0.97101665
• 摩尔折射率: 97.5596 cm^3
• 极化性: 38.015358 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.56
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6