N-(2-methoxyethyl)-4-(piperidin-3-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 848653
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N(Cc1cnccc1)CCOC)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)C1CCCNC1)Cc1cccnc1
• InChI: InChI=1S/C21H27N3O2/c1-26-13-12-24(16-17-4-2-10-22-14-17)21(25)19-8-6-18(7-9-19)20-5-3-11-23-15-20/h2,4,6-10,14,20,23H,3,5,11-13,15-16H2,1H3
• InChIKey: QOEJBHNGRSESFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-(piperidin-3-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-(2-methoxyethyl)-4-(piperidin-3-yl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-(2-methoxyethyl)-4-piperidin-3-yl-N-(pyridin-3-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3764862
• LogD (pH = 7.4): -0.5928064
• Log P: 1.914082
• 摩尔折射率: 103.773 cm^3
• 极化性: 39.837044 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.39
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7