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

• ChemBase编号: 511904
• 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)NCCC2OCCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NCCC1CCCCO1
• InChI: InChI=1S/C26H34N4O2/c31-26(27-15-12-21-9-4-5-18-32-21)20-13-16-30(17-14-20)25-22-10-6-11-23(22)28-24(29-25)19-7-2-1-3-8-19/h1-3,7-8,20-21H,4-6,9-18H2,(H,27,31)
• InChIKey: VHPLRIWCSJYSTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.625248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.022097
• LogD (pH = 7.4): 4.4094896
• Log P: 4.4176
• 摩尔折射率: 138.1548 cm^3
• 极化性: 48.9715 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 3.95
• LOG S: -7.04
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6