(5-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}furan-2-yl)methanol

• ChemBase编号: 620212
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: N1(Cc2oc(cc2)CO)C(CN2CCOCC2)CCCC1
• Canonical SMILES: OCc1ccc(o1)CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C16H26N2O3/c19-13-16-5-4-15(21-16)12-18-6-2-1-3-14(18)11-17-7-9-20-10-8-17/h4-5,14,19H,1-3,6-13H2
• InChIKey: MONIRQAYSWKTSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}furan-2-yl)methanol
• 别名: (5-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.726009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1222143
• LogD (pH = 7.4): -0.37664804
• Log P: 0.83781785
• 摩尔折射率: 82.5908 cm^3
• 极化性: 32.194782 Å^3
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -1.53
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 5