1-(1-cycloheptanecarbonylpiperidin-3-yl)-4-(2-methylphenyl)piperazine

• ChemBase编号: 556662
• 分子式: C24H37N3O
• 平均质量: 383.57008
• 单一同位素质量: 383.29366282
• SMILES: N1(C(=O)C2CCCCCC2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)C1CCCCCC1
• InChI: InChI=1S/C24H37N3O/c1-20-9-6-7-13-23(20)26-17-15-25(16-18-26)22-12-8-14-27(19-22)24(28)21-10-4-2-3-5-11-21/h6-7,9,13,21-22H,2-5,8,10-12,14-19H2,1H3
• InChIKey: TVPUEFXLLAXUTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cycloheptanecarbonylpiperidin-3-yl)-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-(1-cycloheptanecarbonylpiperidin-3-yl)-4-(2-methylphenyl)piperazine
• 别名: 1-[1-(cycloheptylcarbonyl)-3-piperidinyl]-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5722356
• LogD (pH = 7.4): 4.2643523
• Log P: 4.7110047
• 摩尔折射率: 116.8826 cm^3
• 极化性: 45.10434 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: 3.91
• LOG S: -4.43
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3