N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1-cyclopentyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 388213
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(CC(C(=O)NCc2nc3c(cn2)CCC3)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C19H26N4O2/c24-18-9-8-14(12-23(18)15-5-1-2-6-15)19(25)21-11-17-20-10-13-4-3-7-16(13)22-17/h10,14-15H,1-9,11-12H2,(H,21,25)
• InChIKey: DNUVLPPEHKLAPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1-cyclopentyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1-cyclopentyl-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.155698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3670651
• LogD (pH = 7.4): 1.3670868
• Log P: 1.3670877
• 摩尔折射率: 94.2186 cm^3
• 极化性: 36.255486 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.59
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4