2-(pyrrolidin-1-ylmethyl)-1-[(2,4,6-trimethoxyphenyl)methyl]piperidine

• ChemBase编号: 457221
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: c1(CN2C(CN3CCCC3)CCCC2)c(cc(cc1OC)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCCCC1CN1CCCC1)OC
• InChI: InChI=1S/C20H32N2O3/c1-23-17-12-19(24-2)18(20(13-17)25-3)15-22-11-5-4-8-16(22)14-21-9-6-7-10-21/h12-13,16H,4-11,14-15H2,1-3H3
• InChIKey: DYGKSQQVMJNCKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-1-ylmethyl)-1-[(2,4,6-trimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 2-(pyrrolidin-1-ylmethyl)-1-[(2,4,6-trimethoxyphenyl)methyl]piperidine
• 别名: 2-(pyrrolidin-1-ylmethyl)-1-(2,4,6-trimethoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.73882926
• LogD (pH = 7.4): 0.44157773
• Log P: 2.7762039
• 摩尔折射率: 101.3626 cm^3
• 极化性: 39.730957 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.99
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7