N-(cyclopropylmethyl)-N-(2-methoxyethyl)-4-(piperidin-3-yl)benzamide

• ChemBase编号: 353795
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(N(CC1CC1)CCOC)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)C1CCCNC1)CC1CC1
• InChI: InChI=1S/C19H28N2O2/c1-23-12-11-21(14-15-4-5-15)19(22)17-8-6-16(7-9-17)18-3-2-10-20-13-18/h6-9,15,18,20H,2-5,10-14H2,1H3
• InChIKey: WWWCGIXRIJTZJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0304602
• LogD (pH = 7.4): -0.31820133
• Log P: 2.1878586
• 摩尔折射率: 93.2593 cm^3
• 极化性: 35.939445 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.93
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7