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

• ChemBase编号: 348979
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(N2CCOCC2)c(CNC(=O)C2(N3CCCC3)CCCC2)cccn1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C20H30N4O2/c25-19(20(7-1-2-8-20)24-10-3-4-11-24)22-16-17-6-5-9-21-18(17)23-12-14-26-15-13-23/h5-6,9H,1-4,7-8,10-16H2,(H,22,25)
• InChIKey: QYVFUFSWEHKNCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.202069
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4957285
• LogD (pH = 7.4): 0.65183014
• Log P: 2.0643344
• 摩尔折射率: 103.0579 cm^3
• 极化性: 39.431606 Å^3
• 极化表面积: 57.7 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: 2.13
• LOG S: -2.88
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5