1-methyl-4-(1-{1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-4-yl}ethyl)piperazine

• ChemBase编号: 711364
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: C1(C(=O)N2CCC(C(N3CCN(CC3)C)C)CC2)(CC1)c1ccc(cc1)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)C1(CC1)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H35N3O/c1-18-4-6-21(7-5-18)23(10-11-23)22(27)26-12-8-20(9-13-26)19(2)25-16-14-24(3)15-17-25/h4-7,19-20H,8-17H2,1-3H3
• InChIKey: PLZVWCRHIZAMLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1-{1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-4-yl}ethyl)piperazine
• IUPAC传统名: 1-methyl-4-(1-{1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-4-yl}ethyl)piperazine
• 别名: 1-methyl-4-[1-(1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-4-piperidinyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.18342872
• LogD (pH = 7.4): 1.2309924
• Log P: 3.1512012
• 摩尔折射率: 112.0337 cm^3
• 极化性: 43.650814 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.0
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4