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

• ChemBase编号: 505621
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C(=O)(c1c(cc(cc1)C)OC)N1C(CCN2CCCC2)CCCC1
• Canonical SMILES: COc1cc(C)ccc1C(=O)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C20H30N2O2/c1-16-8-9-18(19(15-16)24-2)20(23)22-13-4-3-7-17(22)10-14-21-11-5-6-12-21/h8-9,15,17H,3-7,10-14H2,1-2H3
• InChIKey: YKTZYXSWZFAZPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.32513753
• LogD (pH = 7.4): 1.0597367
• Log P: 3.0215232
• 摩尔折射率: 98.6719 cm^3
• 极化性: 37.770737 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.15
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5