N-methyl-N-(oxan-4-ylmethyl)-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 574728
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CCC(C(=O)N(CC2CCOCC2)C)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)N(CC1CCOCC1)C
• InChI: InChI=1S/C20H29N3O3/c1-22(14-16-8-12-26-13-9-16)20(25)17-5-6-19(24)23(15-17)11-7-18-4-2-3-10-21-18/h2-4,10,16-17H,5-9,11-15H2,1H3
• InChIKey: ZRMLWDDTUQJIPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxan-4-ylmethyl)-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-(oxan-4-ylmethyl)-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-methyl-6-oxo-1-[2-(2-pyridinyl)ethyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31079555
• LogD (pH = 7.4): 0.35418463
• Log P: 0.35476908
• 摩尔折射率: 99.3835 cm^3
• 极化性: 38.714584 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 0.03
• LOG S: -1.62
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6