N-methyl-3-(piperidin-3-yl)-N-[2-(pyridin-2-yl)ethyl]benzamide

• ChemBase编号: 626329
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: C(=O)(c1cc(C2CNCCC2)ccc1)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)C1CCCNC1)CCc1ccccn1
• InChI: InChI=1S/C20H25N3O/c1-23(13-10-19-9-2-3-12-22-19)20(24)17-7-4-6-16(14-17)18-8-5-11-21-15-18/h2-4,6-7,9,12,14,18,21H,5,8,10-11,13,15H2,1H3
• InChIKey: XXSJZYPFFJSKSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(piperidin-3-yl)-N-[2-(pyridin-2-yl)ethyl]benzamide
• IUPAC传统名: N-methyl-3-(piperidin-3-yl)-N-[2-(pyridin-2-yl)ethyl]benzamide
• 别名: N-methyl-3-piperidin-3-yl-N-(2-pyridin-2-ylethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.98050904
• LogD (pH = 7.4): -0.19398293
• Log P: 2.2795422
• 摩尔折射率: 96.9067 cm^3
• 极化性: 37.31594 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.51
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5