N-cyclopropyl-1-{1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 785372
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(C1CN(C2CCN(Cc3ncc(c(c3)O)OC)CC2)CCC1)NC1CC1
• Canonical SMILES: COc1cnc(cc1O)CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C21H32N4O3/c1-28-20-12-22-17(11-19(20)26)14-24-9-6-18(7-10-24)25-8-2-3-15(13-25)21(27)23-16-4-5-16/h11-12,15-16,18H,2-10,13-14H2,1H3,(H,22,26)(H,23,27)
• InChIKey: HVHHRTDLARUVHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.589839
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.105722
• LogD (pH = 7.4): -2.0794618
• Log P: 0.020010376
• 摩尔折射率: 107.9748 cm^3
• 极化性: 42.2557 Å^3
• 极化表面积: 77.93 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: 6
• 质子供体: 2
• Log P: -1.4
• LOG S: -2.15
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 6