1-(4-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 691999
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(C2CCN(C(=O)C)CC2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H31N3O/c1-15-6-7-18(13-16(15)2)21-19-5-4-10-23(14-19)20-8-11-22(12-9-20)17(3)24/h6-7,13,19-21H,4-5,8-12,14H2,1-3H3
• InChIKey: JWWAXMCHRZVNGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}piperidin-1-yl)ethanone
• 别名: 1'-acetyl-N-(3,4-dimethylphenyl)-1,4'-bipiperidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0995438
• LogD (pH = 7.4): 0.35655934
• Log P: 2.2107763
• 摩尔折射率: 101.2868 cm^3
• 极化性: 38.38151 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.35
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3