N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 446309
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNC(=O)C2(N3CCCC3)CCCC2)cccn1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNC(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C22H33N5O2/c1-18(28)25-13-15-26(16-14-25)20-19(7-6-10-23-20)17-24-21(29)22(8-2-3-9-22)27-11-4-5-12-27/h6-7,10H,2-5,8-9,11-17H2,1H3,(H,24,29)
• InChIKey: CNQLIUSVQONFKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-1-(1-pyrrolidinyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2157996
• LogD (pH = 7.4): -0.05663485
• Log P: 1.3568487
• 摩尔折射率: 114.3047 cm^3
• 极化性: 43.6346 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.61
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5