2-(2-methylphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide

• ChemBase编号: 354078
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)Cc2c(C)cccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)Cc1ccccc1C
• InChI: InChI=1S/C20H31N3O/c1-16-6-3-4-7-17(16)14-20(24)21-18-8-5-11-23(15-18)19-9-12-22(2)13-10-19/h3-4,6-7,18-19H,5,8-15H2,1-2H3,(H,21,24)
• InChIKey: FVCVLNZMBUXOMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(2-methylphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.9929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.775609
• LogD (pH = 7.4): -0.12471584
• Log P: 2.052164
• 摩尔折射率: 99.8071 cm^3
• 极化性: 38.852306 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.5
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4