1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-[(1r,4r)-4-hydroxycyclohexyl]piperidine-3-carboxamide

• ChemBase编号: 475311
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)N[C@@H]2CC[C@H](CC2)O)CCC1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C25H32N4O2/c30-20-13-11-19(12-14-20)26-25(31)18-8-5-15-29(16-18)24-21-9-4-10-22(21)27-23(28-24)17-6-2-1-3-7-17/h1-3,6-7,18-20,30H,4-5,8-16H2,(H,26,31)/t18?,19-,20-
• InChIKey: MRQOULMINZYOFB-JUUMZCOKSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-[(1r,4r)-4-hydroxycyclohexyl]piperidine-3-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-[(1r,4r)-4-hydroxycyclohexyl]piperidine-3-carboxamide
• 别名: N-(trans-4-hydroxycyclohexyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.052893
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7146587
• LogD (pH = 7.4): 4.098679
• Log P: 4.1066756
• 摩尔折射率: 132.9634 cm^3
• 极化性: 47.0558 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.32
• LOG S: -6.19
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4