N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 695749
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)c1ccccc1C1CCNC1)C
• InChI: InChI=1S/C20H25N3O/c1-14-10-15(2)22-17(11-14)13-23(3)20(24)19-7-5-4-6-18(19)16-8-9-21-12-16/h4-7,10-11,16,21H,8-9,12-13H2,1-3H3
• InChIKey: WOGDDSKRCFKWGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(pyrrolidin-3-yl)benzamide
• 别名: N-[(4,6-dimethyl-2-pyridinyl)methyl]-N-methyl-2-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3488151
• LogD (pH = 7.4): -0.6342812
• Log P: 2.2427523
• 摩尔折射率: 97.239 cm^3
• 极化性: 37.157642 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.19
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4