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

• ChemBase编号: 530825
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(OCC(CN2CCCC2)O)c(ccc(c1)CNCCCc1cnccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CNCCCc1cccnc1
• InChI: InChI=1S/C23H33N3O3/c1-28-22-9-8-20(16-25-11-5-7-19-6-4-10-24-15-19)14-23(22)29-18-21(27)17-26-12-2-3-13-26/h4,6,8-10,14-15,21,25,27H,2-3,5,7,11-13,16-18H2,1H3
• InChIKey: YMLNCVYLNUTRNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078965
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.305174
• LogD (pH = 7.4): -1.4260159
• Log P: 2.2503898
• 摩尔折射率: 115.5667 cm^3
• 极化性: 45.341732 Å^3
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.06
• LOG S: -2.77
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 11