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

• ChemBase编号: 847965
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(N2CCOCC2)c(CNC(=O)CN2CC(CC2)c2ccccc2)cccn1
• Canonical SMILES: O=C(CN1CCC(C1)c1ccccc1)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C22H28N4O2/c27-21(17-25-10-8-20(16-25)18-5-2-1-3-6-18)24-15-19-7-4-9-23-22(19)26-11-13-28-14-12-26/h1-7,9,20H,8,10-17H2,(H,24,27)
• InChIKey: YWGAZWNBNXWPAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-2-(3-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-2-(3-phenylpyrrolidin-1-yl)acetamide
• 别名: N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}-2-(3-phenyl-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.308389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.75139654
• LogD (pH = 7.4): 1.4482069
• Log P: 1.9802622
• 摩尔折射率: 111.1715 cm^3
• 极化性: 42.30806 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.42
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6