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

• ChemBase编号: 824317
• 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)N(CC2OCCC2)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)CC1CCCO1
• InChI: InChI=1S/C26H34N4O2/c1-2-29(18-21-10-7-17-32-21)26(31)20-13-15-30(16-14-20)25-22-11-6-12-23(22)27-24(28-25)19-8-4-3-5-9-19/h3-5,8-9,20-21H,2,6-7,10-18H2,1H3
• InChIKey: ZCYMSYXVEWXCDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1140513
• LogD (pH = 7.4): 4.5015645
• Log P: 4.5096765
• 摩尔折射率: 138.3337 cm^3
• 极化性: 48.9715 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 4.26
• LOG S: -6.36
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5