4-(methoxymethyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 779731
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1ccncc1)c1ccc(cc1)COC
• Canonical SMILES: COCc1ccc(cc1)C(=O)N(C1CCN(CC1)C)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O2/c1-23-13-9-20(10-14-23)24(15-17-7-11-22-12-8-17)21(25)19-5-3-18(4-6-19)16-26-2/h3-8,11-12,20H,9-10,13-16H2,1-2H3
• InChIKey: OLBABXOTGHCQKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 4-(methoxymethyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: 4-(methoxymethyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2493703
• LogD (pH = 7.4): 0.6124789
• Log P: 1.6806217
• 摩尔折射率: 104.4037 cm^3
• 极化性: 39.91073 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.37
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6