2-{[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}ethan-1-ol

• ChemBase编号: 470545
• 分子式: C18H34N2O2
• 平均质量: 310.47476
• 单一同位素质量: 310.26202834
• SMILES: N1(CCC(CN(CC2OCCC2)CCO)CC1)C1CCCC1
• Canonical SMILES: OCCN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C18H34N2O2/c21-12-11-19(15-18-6-3-13-22-18)14-16-7-9-20(10-8-16)17-4-1-2-5-17/h16-18,21H,1-15H2
• InChIKey: PZFWETXXVOQRLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}ethan-1-ol
• IUPAC传统名: 2-{[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}ethanol
• 别名: 2-[[(1-cyclopentyl-4-piperidinyl)methyl](tetrahydro-2-furanylmethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.93067
• LogD (pH = 7.4): -2.646637
• Log P: 1.7607652
• 摩尔折射率: 91.2174 cm^3
• 极化性: 36.06109 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: 2.26
• LOG S: -1.18
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7