5-(pyrrolidin-1-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyridine

• ChemBase编号: 439910
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(cc(cc1OC)c1ncc(CN2CCCC2)cc1)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1ccc(cn1)CN1CCCC1
• InChI: InChI=1S/C19H24N2O3/c1-22-17-10-15(11-18(23-2)19(17)24-3)16-7-6-14(12-20-16)13-21-8-4-5-9-21/h6-7,10-12H,4-5,8-9,13H2,1-3H3
• InChIKey: OYDFCIWUMDXILC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(pyrrolidin-1-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyridine
• IUPAC传统名: 5-(pyrrolidin-1-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyridine
• 别名: 5-(pyrrolidin-1-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyridine

理论计算性质

JChem

• 摩尔折射率: 94.1386 cm^3
• 极化性: 37.948864 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.56304586
• LogD (pH = 7.4): 1.0060647
• Log P: 2.6628294

Provided by Chembridge

• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -1.99