4-(pyrrolidin-1-ylmethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-ol

• ChemBase编号: 334479
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN1CCC(CN2CCCC2)(CC1)O
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCC(CC1)(O)CN1CCCC1)OC
• InChI: InChI=1S/C20H32N2O4/c1-24-17-13-19(26-3)18(25-2)12-16(17)14-21-10-6-20(23,7-11-21)15-22-8-4-5-9-22/h12-13,23H,4-11,14-15H2,1-3H3
• InChIKey: MPZMCWFAFVIYOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrrolidin-1-ylmethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-ol
• IUPAC传统名: 4-(pyrrolidin-1-ylmethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-ol
• 别名: 4-(pyrrolidin-1-ylmethyl)-1-(2,4,5-trimethoxybenzyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.330435
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9805584
• LogD (pH = 7.4): -1.6472132
• Log P: 1.1078991
• 摩尔折射率: 103.1643 cm^3
• 极化性: 40.351646 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.22
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 7