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

• ChemBase编号: 609340
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(Cc2cnccc2)CC(CNC(=O)CN2CCC(CC2)C)CC1
• Canonical SMILES: CC1CCN(CC1)CC(=O)NCC1CCN(C1)Cc1cccnc1
• InChI: InChI=1S/C19H30N4O/c1-16-4-8-22(9-5-16)15-19(24)21-12-18-6-10-23(14-18)13-17-3-2-7-20-11-17/h2-3,7,11,16,18H,4-6,8-10,12-15H2,1H3,(H,21,24)
• InChIKey: ZYLLFSUJACQPJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.611042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.3340216
• LogD (pH = 7.4): -0.83735156
• Log P: 0.8134671
• 摩尔折射率: 97.5072 cm^3
• 极化性: 38.015614 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: 1.57
• LOG S: -1.65
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6