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

• ChemBase编号: 767390
• 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)CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)NC1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C21H33N3O2/c1-23-13-10-19(11-14-23)24-12-4-6-18(16-24)22-21(25)9-8-17-5-3-7-20(15-17)26-2/h3,5,7,15,18-19H,4,6,8-14,16H2,1-2H3,(H,22,25)
• InChIKey: GHGKVNGPXSSTIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.24

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.827532
• 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: 41.435135 Å^3
• 极化表面积: 44.81 Å^2