N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1-methylpiperidine-3-carboxamide

• ChemBase编号: 643484
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(c2c(CNC(=O)C3CN(CCC3)C)cccn2)cnc2c1cccc2
• Canonical SMILES: CN1CCCC(C1)C(=O)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C20H23N5O/c1-24-11-5-7-16(13-24)20(26)22-12-15-6-4-10-21-19(15)25-14-23-17-8-2-3-9-18(17)25/h2-4,6,8-10,14,16H,5,7,11-13H2,1H3,(H,22,26)
• InChIKey: MRDTUHDCISYNPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1-methylpiperidine-3-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1-methylpiperidine-3-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-1-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.530746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3102605
• LogD (pH = 7.4): 0.34161934
• Log P: 2.105072
• 摩尔折射率: 111.6082 cm^3
• 极化性: 40.100044 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.91
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4