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

• ChemBase编号: 841318
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C2CCN(CC2)CCOc2c(cc(cc2)C)OC)CCCC1
• Canonical SMILES: COc1cc(C)ccc1OCCN1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C19H30N2O2/c1-16-5-6-18(19(15-16)22-2)23-14-13-20-11-7-17(8-12-20)21-9-3-4-10-21/h5-6,15,17H,3-4,7-14H2,1-2H3
• InChIKey: WKIASIYGDUFKOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9745712
• LogD (pH = 7.4): -0.3598091
• Log P: 2.622573
• 摩尔折射率: 95.0368 cm^3
• 极化性: 37.149426 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.11
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6