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

• ChemBase编号: 789014
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(Cc2ncccc2)CCC(CNC(=O)CN2CCCCC2)CC1
• Canonical SMILES: O=C(CN1CCCCC1)NCC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H30N4O/c24-19(16-22-10-4-1-5-11-22)21-14-17-7-12-23(13-8-17)15-18-6-2-3-9-20-18/h2-3,6,9,17H,1,4-5,7-8,10-16H2,(H,21,24)
• InChIKey: SKQPNWFIOLYHKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.571205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.278297
• LogD (pH = 7.4): 0.10900265
• Log P: 1.0109318
• 摩尔折射率: 97.1362 cm^3
• 极化性: 38.016464 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: 1.51
• LOG S: -1.6
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6