3-(4-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide

• ChemBase编号: 393353
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)NC1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C21H33N3O2/c1-23-14-11-19(12-15-23)24-13-3-4-18(16-24)22-21(25)10-7-17-5-8-20(26-2)9-6-17/h5-6,8-9,18-19H,3-4,7,10-16H2,1-2H3,(H,22,25)
• InChIKey: ABHAAVCAIPUIIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.827371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9881184
• LogD (pH = 7.4): -0.33379892
• Log P: 1.8256402
• 摩尔折射率: 105.8301 cm^3
• 极化性: 41.435116 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.79
• LOG S: -2.24
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5