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

• ChemBase编号: 393776
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCC2(O)CCCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NCC1(O)CCCCC1
• InChI: InChI=1S/C26H34N4O2/c31-25(27-18-26(32)14-5-2-6-15-26)20-12-16-30(17-13-20)24-21-10-7-11-22(21)28-23(29-24)19-8-3-1-4-9-19/h1,3-4,8-9,20,32H,2,5-7,10-18H2,(H,27,31)
• InChIKey: WKHYBCYCPKYQRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.371009
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0227566
• LogD (pH = 7.4): 4.409202
• Log P: 4.4173
• 摩尔折射率: 137.6298 cm^3
• 极化性: 48.89833 Å^3
• 极化表面积: 78.35 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: 4.19
• LOG S: -6.87
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5