N-[(6-chloropyridin-3-yl)methyl]-N-methyl-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 668861
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: C(=O)(C(N1CCCC1)c1cnccc1)N(Cc1cnc(Cl)cc1)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N(Cc1ccc(nc1)Cl)C
• InChI: InChI=1S/C18H21ClN4O/c1-22(13-14-6-7-16(19)21-11-14)18(24)17(23-9-2-3-10-23)15-5-4-8-20-12-15/h4-8,11-12,17H,2-3,9-10,13H2,1H3
• InChIKey: LCCMUZCDFODFDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.052524306
• LogD (pH = 7.4): 1.5018651
• Log P: 1.7641393
• 摩尔折射率: 95.7521 cm^3
• 极化性: 36.785793 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 0.73
• LOG S: -1.04
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5