5-{[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 627938
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c1(oc(cc1)CN1CC(CC2CC2)(CO)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCCC(C1)(CO)CC1CC1
• InChI: InChI=1S/C17H26N2O3/c1-18-16(21)15-6-5-14(22-15)10-19-8-2-7-17(11-19,12-20)9-13-3-4-13/h5-6,13,20H,2-4,7-12H2,1H3,(H,18,21)
• InChIKey: WMDUGHCMROJBKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-{[3-(cyclopropylmethyl)-3-(hydroxymethyl)-1-piperidinyl]methyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.783966
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3498148
• LogD (pH = 7.4): 0.39535484
• Log P: 0.9942059
• 摩尔折射率: 85.579 cm^3
• 极化性: 32.830235 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.19
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6