3-(4-benzylpiperazine-1-carbonyl)-N,N-dimethyl-6-(2-methylphenyl)pyridin-2-amine

• ChemBase编号: 450001
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: c1(c(nc(c2c(C)cccc2)cc1)N(C)C)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1ccc(nc1N(C)C)c1ccccc1C)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H30N4O/c1-20-9-7-8-12-22(20)24-14-13-23(25(27-24)28(2)3)26(31)30-17-15-29(16-18-30)19-21-10-5-4-6-11-21/h4-14H,15-19H2,1-3H3
• InChIKey: RDPLFALGHMDRNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-benzylpiperazine-1-carbonyl)-N,N-dimethyl-6-(2-methylphenyl)pyridin-2-amine
• IUPAC传统名: 3-(4-benzylpiperazine-1-carbonyl)-N,N-dimethyl-6-(2-methylphenyl)pyridin-2-amine
• 别名: 3-[(4-benzyl-1-piperazinyl)carbonyl]-N,N-dimethyl-6-(2-methylphenyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5004694
• LogD (pH = 7.4): 4.7692113
• Log P: 4.874157
• 摩尔折射率: 127.9831 cm^3
• 极化性: 49.461895 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.35
• LOG S: -4.7
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4