N-cyclohexyl-2-[methyl(piperidin-4-yl)amino]-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 832303
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C(=O)(N(Cc1ccncc1)C1CCCCC1)CN(C1CCNCC1)C
• Canonical SMILES: CN(C1CCNCC1)CC(=O)N(C1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C20H32N4O/c1-23(18-9-13-22-14-10-18)16-20(25)24(19-5-3-2-4-6-19)15-17-7-11-21-12-8-17/h7-8,11-12,18-19,22H,2-6,9-10,13-16H2,1H3
• InChIKey: MLWIYCBDWRXWMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[methyl(piperidin-4-yl)amino]-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-cyclohexyl-2-[methyl(piperidin-4-yl)amino]-N-(pyridin-4-ylmethyl)acetamide
• 别名: N~1~-cyclohexyl-N~2~-methyl-N~2~-piperidin-4-yl-N~1~-(pyridin-4-ylmethyl)glycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2036378
• LogD (pH = 7.4): -1.5001533
• Log P: 1.2583917
• 摩尔折射率: 101.3146 cm^3
• 极化性: 39.85897 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: 1.98
• LOG S: -2.1
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6