2-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 683542
• 分子式: C28H30N4O
• 平均质量: 438.564
• 单一同位素质量: 438.2419616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C28H30N4O/c33-28(32-18-13-20-7-4-5-10-23(20)19-32)22-14-16-31(17-15-22)27-24-11-6-12-25(24)29-26(30-27)21-8-2-1-3-9-21/h1-5,7-10,22H,6,11-19H2
• InChIKey: UJSXUZFQWRENQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinyl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.2046046
• LogD (pH = 7.4): 5.592782
• Log P: 5.6009026
• 摩尔折射率: 143.2526 cm^3
• 极化性: 50.52371 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.22
• LOG S: -6.7
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3