1-[(5-methylfuran-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 535055
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: c1(oc(cc1)C)CN1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: Cc1ccc(o1)CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C16H26N2O2/c1-14-5-6-15(20-14)11-18-10-4-7-16(19,13-18)12-17-8-2-3-9-17/h5-6,19H,2-4,7-13H2,1H3
• InChIKey: VPFPZHKRRQNLRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylfuran-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[(5-methylfuran-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[(5-methyl-2-furyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.04087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.54518
• LogD (pH = 7.4): -1.280414
• Log P: 1.2981238
• 摩尔折射率: 81.0945 cm^3
• 极化性: 31.425486 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -1.98
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 4