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

• ChemBase编号: 444538
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCCN2CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCCN1CCOCC1
• InChI: InChI=1S/C25H33N5O2/c31-25(26-11-13-29-14-16-32-17-15-29)20-8-5-12-30(18-20)24-21-9-4-10-22(21)27-23(28-24)19-6-2-1-3-7-19/h1-3,6-7,20H,4-5,8-18H2,(H,26,31)
• InChIKey: LEBPHLSCKNCMEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.557289
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3683202
• LogD (pH = 7.4): 3.4322896
• Log P: 3.461803
• 摩尔折射率: 137.3733 cm^3
• 极化性: 48.65543 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.54
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6