N,N-dimethyl-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]aniline

• ChemBase编号: 832668
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: c1(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)c(N(C)C)cccc1
• Canonical SMILES: O=C(c1ccccc1N(C)C)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H29N3O/c1-24(2)22-10-6-5-9-21(22)23(27)26-15-13-25(14-16-26)20-12-11-18-7-3-4-8-19(18)17-20/h3-10,20H,11-17H2,1-2H3
• InChIKey: KHFKYFRYQIQFIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]aniline
• IUPAC传统名: N,N-dimethyl-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]aniline
• 别名: N,N-dimethyl-2-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6361948
• LogD (pH = 7.4): 3.331298
• Log P: 3.7837603
• 摩尔折射率: 112.3569 cm^3
• 极化性: 42.24087 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 2.84
• LOG S: -4.28
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3