N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-3-methylpiperidine-3-carboxamide

• ChemBase编号: 706056
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)C2(CNCCC2)C)cccn1
• Canonical SMILES: O=C(C1(C)CCCNC1)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C21H28N4O/c1-21(11-7-12-22-16-21)20(26)24-14-18-10-6-13-23-19(18)25(2)15-17-8-4-3-5-9-17/h3-6,8-10,13,22H,7,11-12,14-16H2,1-2H3,(H,24,26)
• InChIKey: KTKXJYYCDPBFOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-3-methylpiperidine-3-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-3-methylpiperidine-3-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-3-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.546172
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.94805217
• LogD (pH = 7.4): 0.6119141
• Log P: 2.9426625
• 摩尔折射率: 105.9516 cm^3
• 极化性: 40.588905 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.01
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6