[(3R,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(2-methylfuran-3-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 712643
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: c1(C(=O)N2C[C@H](C[C@H](C2)CO)CN(CCOC)C)c(occ1)C
• Canonical SMILES: COCCN(C[C@H]1C[C@@H](CO)CN(C1)C(=O)c1ccoc1C)C
• InChI: InChI=1S/C17H28N2O4/c1-13-16(4-6-23-13)17(21)19-10-14(8-15(11-19)12-20)9-18(2)5-7-22-3/h4,6,14-15,20H,5,7-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: OHMHBVOBIWNOLO-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(2-methylfuran-3-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(2-methylfuran-3-carbonyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(2-methyl-3-furoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2274668
• LogD (pH = 7.4): -1.740023
• Log P: 0.062884115
• 摩尔折射率: 90.1082 cm^3
• 极化性: 34.19342 Å^3
• 极化表面积: 66.15 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: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.22
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7