N-cyclopropyl-1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 675938
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: c1(nc(cc(n1)OC)OC)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C20H31N5O3/c1-27-17-12-18(28-2)23-20(22-17)24-10-7-16(8-11-24)25-9-3-4-14(13-25)19(26)21-15-5-6-15/h12,14-16H,3-11,13H2,1-2H3,(H,21,26)
• InChIKey: ONRFNBFDTBCUNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(4,6-dimethoxypyrimidin-2-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.45106
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5112935
• LogD (pH = 7.4): -0.09855223
• Log P: 1.84826
• 摩尔折射率: 108.2594 cm^3
• 极化性: 41.08114 Å^3
• 极化表面积: 79.82 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: 1
• Log P: 2.83
• LOG S: -4.46
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 6