1-(1-cyclopentylpiperidine-3-carbonyl)-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase编号: 782906
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(C1CN(C2CCCC2)CCC1)N1CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)N1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C20H30N4O2/c25-19(16-5-4-10-24(15-16)17-6-1-2-7-17)22-11-13-23(14-12-22)20(26)18-8-3-9-21-18/h3,8-9,16-17,21H,1-2,4-7,10-15H2
• InChIKey: LIDJIMWBMCMWAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopentylpiperidine-3-carbonyl)-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC传统名: 1-(1-cyclopentylpiperidine-3-carbonyl)-4-(1H-pyrrole-2-carbonyl)piperazine
• 别名: 1-[(1-cyclopentyl-3-piperidinyl)carbonyl]-4-(1H-pyrrol-2-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 13.757189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1217837
• LogD (pH = 7.4): -1.2507741
• Log P: 1.3423725
• 摩尔折射率: 101.8729 cm^3
• 极化性: 39.051605 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.15
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 3