1-(piperidin-1-yl)-3-[2-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol

• ChemBase编号: 456142
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: c1(CN2CCCC2)c(OCC(CN2CCCCC2)O)cccc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CN1CCCC1
• InChI: InChI=1S/C19H30N2O2/c22-18(15-21-10-4-1-5-11-21)16-23-19-9-3-2-8-17(19)14-20-12-6-7-13-20/h2-3,8-9,18,22H,1,4-7,10-16H2
• InChIKey: VWVZCKPVXDYESS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-1-yl)-3-[2-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(piperidin-1-yl)-3-[2-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
• 别名: 1-piperidin-1-yl-3-[2-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6788218
• LogD (pH = 7.4): -0.29709828
• Log P: 2.4014444
• 摩尔折射率: 94.7285 cm^3
• 极化性: 37.16493 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.13
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7