1-cyclohexyl-N-methyl-N-[(2-methylpyridin-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 488443
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C(=O)(N(Cc1cc(ncc1)C)C)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(N(Cc1ccnc(c1)C)C)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C20H31N3O/c1-16-14-17(8-11-21-16)15-22(2)20(24)18-9-12-23(13-10-18)19-6-4-3-5-7-19/h8,11,14,18-19H,3-7,9-10,12-13,15H2,1-2H3
• InChIKey: MRXMREGEYXQSML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-methyl-N-[(2-methylpyridin-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-methyl-N-[(2-methylpyridin-4-yl)methyl]piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5191722
• LogD (pH = 7.4): -0.21052928
• Log P: 2.341131
• 摩尔折射率: 98.047 cm^3
• 极化性: 38.256332 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.57
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4