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

• ChemBase编号: 821285
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2CC(CCC2)C)CC1
• Canonical SMILES: CC1CCCN(C1)C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C25H32N4O/c1-18-7-6-14-29(17-18)25(30)20-12-15-28(16-13-20)24-21-10-5-11-22(21)26-23(27-24)19-8-3-2-4-9-19/h2-4,8-9,18,20H,5-7,10-17H2,1H3
• InChIKey: SMYHLKWBKHWHDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.623286
• LogD (pH = 7.4): 5.0112696
• Log P: 5.0193877
• 摩尔折射率: 131.944 cm^3
• 极化性: 46.446068 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: 4.08
• LOG S: -6.11
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3