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

• ChemBase编号: 727747
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(OCC(CN2CCCC2)O)c(ccc(c1)CNCc1cnccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CNCc1cccnc1
• InChI: InChI=1S/C21H29N3O3/c1-26-20-7-6-17(12-23-14-18-5-4-8-22-13-18)11-21(20)27-16-19(25)15-24-9-2-3-10-24/h4-8,11,13,19,23,25H,2-3,9-10,12,14-16H2,1H3
• InChIKey: INGYZLHHXMLSBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07895
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.372637
• LogD (pH = 7.4): -1.0247186
• Log P: 1.5171598
• 摩尔折射率: 106.2107 cm^3
• 极化性: 41.729866 Å^3
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.04
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 9