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

• ChemBase编号: 400881
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H31N3O2/c1-15-6-7-19(13-16(15)2)22-20-5-4-10-24(14-20)21(26)18-8-11-23(12-9-18)17(3)25/h6-7,13,18,20,22H,4-5,8-12,14H2,1-3H3
• InChIKey: JJLCYFCDIQKUSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7992965
• LogD (pH = 7.4): 1.8961045
• Log P: 1.8974903
• 摩尔折射率: 105.8332 cm^3
• 极化性: 39.896137 Å^3
• 极化表面积: 52.65 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: 0.97
• LOG S: -3.73
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3