3-(hydroxymethyl)-1-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)piperidin-3-ol

• ChemBase编号: 501757
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: N1(CC(O)(CO)CCC1)Cc1cc(c(cc1)OCCN1CCCC1)OC
• Canonical SMILES: COc1cc(ccc1OCCN1CCCC1)CN1CCCC(C1)(O)CO
• InChI: InChI=1S/C20H32N2O4/c1-25-19-13-17(14-22-10-4-7-20(24,15-22)16-23)5-6-18(19)26-12-11-21-8-2-3-9-21/h5-6,13,23-24H,2-4,7-12,14-16H2,1H3
• InChIKey: QCSWWLDUNQRDPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-{3-methoxy-4-[2-(1-pyrrolidinyl)ethoxy]benzyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.575176
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.291505
• LogD (pH = 7.4): -0.80949503
• Log P: 1.0328712
• 摩尔折射率: 102.7726 cm^3
• 极化性: 40.29597 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: 0.89
• LOG S: -1.61
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8