N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 427695
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: N1(c2ncccn2)CC(CNC(=O)C2(N3CCCC3)CCCC2)CCC1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H31N5O/c26-18(20(8-1-2-9-20)25-13-3-4-14-25)23-15-17-7-5-12-24(16-17)19-21-10-6-11-22-19/h6,10-11,17H,1-5,7-9,12-16H2,(H,23,26)
• InChIKey: CFPAYXICYFAXJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.301447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8808658
• LogD (pH = 7.4): 0.7723722
• Log P: 2.248892
• 摩尔折射率: 104.0647 cm^3
• 极化性: 39.692654 Å^3
• 极化表面积: 61.36 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: 2.18
• LOG S: -3.67
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5