N-cyclopropyl-1-{1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 620206
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(c([nH]cc(c1=O)C)CN1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1[nH]cc(c(=O)c1C)C)NC1CC1
• InChI: InChI=1S/C22H34N4O2/c1-15-12-23-20(16(2)21(15)27)14-25-10-7-19(8-11-25)26-9-3-4-17(13-26)22(28)24-18-5-6-18/h12,17-19H,3-11,13-14H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: YFIGRJIOIPODKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.83428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6461527
• LogD (pH = 7.4): -0.9108041
• Log P: 1.0668842
• 摩尔折射率: 113.0293 cm^3
• 极化性: 43.320686 Å^3
• 极化表面积: 64.68 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: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.95
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5