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

• ChemBase编号: 652157
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(C(=O)C2CCCC2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)C1CCCC1
• InChI: InChI=1S/C22H33N3O/c1-18-7-2-5-11-21(18)24-15-13-23(14-16-24)20-10-6-12-25(17-20)22(26)19-8-3-4-9-19/h2,5,7,11,19-20H,3-4,6,8-10,12-17H2,1H3
• InChIKey: UHDRNRJNYPGNCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopentanecarbonylpiperidin-3-yl)-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-(1-cyclopentanecarbonylpiperidin-3-yl)-4-(2-methylphenyl)piperazine
• 别名: 1-[1-(cyclopentylcarbonyl)-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): 1.6830988
• LogD (pH = 7.4): 3.375215
• Log P: 3.8218677
• 摩尔折射率: 107.6806 cm^3
• 极化性: 41.415295 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: 2.79
• LOG S: -3.6
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3