1-{2-hydroxy-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propyl}piperidin-4-ol

• ChemBase编号: 678470
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: N1(CC(COc2c(cc(CN3CCCC3)cc2)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCC(CC1)O)O)CN1CCCC1
• InChI: InChI=1S/C20H32N2O4/c1-25-20-12-16(13-21-8-2-3-9-21)4-5-19(20)26-15-18(24)14-22-10-6-17(23)7-11-22/h4-5,12,17-18,23-24H,2-3,6-11,13-15H2,1H3
• InChIKey: KNZQEIBNWFDADZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propyl}piperidin-4-ol
• IUPAC传统名: 1-{2-hydroxy-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propyl}piperidin-4-ol
• 别名: 1-{2-hydroxy-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.04573
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.8032875
• LogD (pH = 7.4): -1.2849737
• Log P: 0.71146667
• 摩尔折射率: 102.774 cm^3
• 极化性: 40.29591 Å^3
• 极化表面积: 65.4 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: 6
• 质子供体: 2
• Log P: 1.04
• LOG S: -1.74
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8