1-[5-methoxy-2-({[2-(pyridin-4-yl)ethyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 549530
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(c(ccc(c1)OC)CNCCc1ccncc1)OCC(CN1CCCC1)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CNCCc1ccncc1
• InChI: InChI=1S/C22H31N3O3/c1-27-21-5-4-19(15-24-11-8-18-6-9-23-10-7-18)22(14-21)28-17-20(26)16-25-12-2-3-13-25/h4-7,9-10,14,20,24,26H,2-3,8,11-13,15-17H2,1H3
• InChIKey: DJYZGWIAHMKQIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-methoxy-2-({[2-(pyridin-4-yl)ethyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-methoxy-2-({[2-(pyridin-4-yl)ethyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-[5-methoxy-2-({[2-(4-pyridinyl)ethyl]amino}methyl)phenoxy]-3-(1-pyrrolidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079121
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.635282
• LogD (pH = 7.4): -1.3779262
• Log P: 1.8058211
• 摩尔折射率: 110.9657 cm^3
• 极化性: 43.495445 Å^3
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.04
• LOG S: -2.2
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 10