N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-1-methylpiperidine-2-carboxamide

• ChemBase编号: 389024
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)C2N(C)CCCC2)cccn1
• Canonical SMILES: CN1CCCCC1C(=O)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C20H32N4O/c1-23-14-7-6-12-18(23)20(25)22-15-16-9-8-13-21-19(16)24(2)17-10-4-3-5-11-17/h8-9,13,17-18H,3-7,10-12,14-15H2,1-2H3,(H,22,25)
• InChIKey: FWJGBBIUZITDFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.454015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53176653
• LogD (pH = 7.4): 2.7037218
• Log P: 3.1557813
• 摩尔折射率: 102.8909 cm^3
• 极化性: 39.46762 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -2.81
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5