dimethyl({4-[1-(4-methylpiperazine-1-carbonyl)piperidin-2-yl]phenyl}methyl)amine

• ChemBase编号: 360538
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C(=O)(N1C(c2ccc(CN(C)C)cc2)CCCC1)N1CCN(CC1)C
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C20H32N4O/c1-21(2)16-17-7-9-18(10-8-17)19-6-4-5-11-24(19)20(25)23-14-12-22(3)13-15-23/h7-10,19H,4-6,11-16H2,1-3H3
• InChIKey: CZLYHNORESSLOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-[1-(4-methylpiperazine-1-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• IUPAC传统名: dimethyl({4-[1-(4-methylpiperazine-1-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• 别名: N,N-dimethyl-1-(4-{1-[(4-methyl-1-piperazinyl)carbonyl]-2-piperidinyl}phenyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6144269
• LogD (pH = 7.4): 0.3085829
• Log P: 1.9539931
• 摩尔折射率: 103.747 cm^3
• 极化性: 40.0504 Å^3
• 极化表面积: 30.03 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: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.77
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3