3-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 700262
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cnccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCC(CC1)CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C20H31N5O2/c1-23-11-13-25(14-12-23)20(27)24-9-6-17(7-10-24)4-5-19(26)22-16-18-3-2-8-21-15-18/h2-3,8,15,17H,4-7,9-14,16H2,1H3,(H,22,26)
• InChIKey: QWPPNUGTYLOLJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[(4-methylpiperazin-1-yl)carbonyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.217549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4762409
• LogD (pH = 7.4): -0.11198823
• Log P: 0.0078049153
• 摩尔折射率: 105.5121 cm^3
• 极化性: 40.67784 Å^3
• 极化表面积: 68.78 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: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -1.99
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5