[4-({1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 608990
• 分子式: C22H29NO4
• 平均质量: 371.46996
• 单一同位素质量: 371.20965841
• SMILES: c1(c(cc(cc1OC)CN1CC(Cc2ccc(cc2)CO)CC1)OC)OC
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C22H29NO4/c1-25-20-11-19(12-21(26-2)22(20)27-3)14-23-9-8-18(13-23)10-16-4-6-17(15-24)7-5-16/h4-7,11-12,18,24H,8-10,13-15H2,1-3H3
• InChIKey: ASPODEQEFFBLRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: (4-{[1-(3,4,5-trimethoxybenzyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.051079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.045672018
• LogD (pH = 7.4): 1.6393447
• Log P: 3.023422
• 摩尔折射率: 107.5148 cm^3
• 极化性: 41.69968 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.01
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 8