1-(4-chloro-2-methylbenzoyl)-2-[2-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 492136
• 分子式: C19H27ClN2O
• 平均质量: 334.88348
• 单一同位素质量: 334.18119117
• SMILES: C(=O)(N1C(CCN2CCCC2)CCCC1)c1c(cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C19H27ClN2O/c1-15-14-16(20)7-8-18(15)19(23)22-12-3-2-6-17(22)9-13-21-10-4-5-11-21/h7-8,14,17H,2-6,9-13H2,1H3
• InChIKey: LEZYGMUPRHFGPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-methylbenzoyl)-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(4-chloro-2-methylbenzoyl)-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-(4-chloro-2-methylbenzoyl)-2-[2-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.43076572
• LogD (pH = 7.4): 1.8025259
• Log P: 3.7832391
• 摩尔折射率: 97.0135 cm^3
• 极化性: 37.11625 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.6
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4