3-methoxy-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide

• ChemBase编号: 345141
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)NC1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C19H29N3O2/c1-21-11-8-17(9-12-21)22-10-4-6-16(14-22)20-19(23)15-5-3-7-18(13-15)24-2/h3,5,7,13,16-17H,4,6,8-12,14H2,1-2H3,(H,20,23)
• InChIKey: KNBSGCGTLDOUHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide
• IUPAC传统名: 3-methoxy-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide
• 别名: 3-methoxy-N-(1'-methyl-1,4'-bipiperidin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.68686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3127882
• LogD (pH = 7.4): -0.6481847
• Log P: 1.4009061
• 摩尔折射率: 97.1777 cm^3
• 极化性: 37.52995 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.1
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3