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

• ChemBase编号: 506184
• 分子式: C21H34N6O
• 平均质量: 386.53426
• 单一同位素质量: 386.27940974
• SMILES: c1(ncc(CN2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)cn1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cnc(nc1)N(C)C)NC1CC1
• InChI: InChI=1S/C21H34N6O/c1-25(2)21-22-12-16(13-23-21)14-26-10-7-19(8-11-26)27-9-3-4-17(15-27)20(28)24-18-5-6-18/h12-13,17-19H,3-11,14-15H2,1-2H3,(H,24,28)
• InChIKey: HDJZYYSVGDUBQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -3.2496076
• LogD (pH = 7.4): -1.6845794
• Log P: 0.91608435
• 摩尔折射率: 113.2487 cm^3
• 极化性: 43.057217 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.854065
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: 0.84
• LOG S: -2.73
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5