N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 557652
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n(ccn1)C)CN(C(=O)C1CN(C(=O)CC1)CCc1ncccc1)C
• Canonical SMILES: O=C(N(Cc1nccn1C)C)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C19H25N5O2/c1-22-12-10-21-17(22)14-23(2)19(26)15-6-7-18(25)24(13-15)11-8-16-5-3-4-9-20-16/h3-5,9-10,12,15H,6-8,11,13-14H2,1-2H3
• InChIKey: GWAQOUXOGUHFMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7570096
• LogD (pH = 7.4): -0.1824377
• Log P: -0.16417214
• 摩尔折射率: 97.8811 cm^3
• 极化性: 37.71444 Å^3
• 极化表面积: 71.33 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: -0.64
• LOG S: -1.25
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6