[(3S,5R)-1-(5-methoxyfuran-2-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 510564
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: N1(C(=O)c2oc(cc2)OC)C[C@@H](CN2CCCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1ccc(o1)OC
• InChI: InChI=1S/C17H26N2O4/c1-22-16-5-4-15(23-16)17(21)19-10-13(8-14(11-19)12-20)9-18-6-2-3-7-18/h4-5,13-14,20H,2-3,6-12H2,1H3/t13-,14+/m1/s1
• InChIKey: DLZVKAXFYWNDHQ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(5-methoxyfuran-2-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(5-methoxyfuran-2-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-1-(5-methoxy-2-furoyl)-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2054393
• LogD (pH = 7.4): -1.8856626
• Log P: 0.16771664
• 摩尔折射率: 87.05 cm^3
• 极化性: 33.53976 Å^3
• 极化表面积: 66.15 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: 1.17
• LOG S: -2.55
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 5