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

• ChemBase编号: 562419
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(N2CCOCC2)c(CNC(=O)C(N2CCCC2)c2cnccc2)cccn1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C21H27N5O2/c27-21(19(25-9-1-2-10-25)17-5-3-7-22-15-17)24-16-18-6-4-8-23-20(18)26-11-13-28-14-12-26/h3-8,15,19H,1-2,9-14,16H2,(H,24,27)
• InChIKey: JCABANVEZVIHHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[(2-morpholin-4-ylpyridin-3-yl)methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.855921
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1024213
• LogD (pH = 7.4): 0.9906725
• Log P: 1.2002423
• 摩尔折射率: 108.8059 cm^3
• 极化性: 41.48496 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -1.88
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6