(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-N,N-diethyl-3-hydroxypiperidine-1-carboxamide

• ChemBase编号: 465803
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)N(CC)CC)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CCN(C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C17H24N2O4/c1-3-18(4-2)17(21)19-8-7-13(14(20)10-19)12-5-6-15-16(9-12)23-11-22-15/h5-6,9,13-14,20H,3-4,7-8,10-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: XSVFOZNEENVJLU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-N,N-diethyl-3-hydroxypiperidine-1-carboxamide
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-N,N-diethyl-3-hydroxypiperidine-1-carboxamide
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-N,N-diethyl-3-hydroxypiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.465904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1419588
• LogD (pH = 7.4): 1.1419591
• Log P: 1.1419591
• 摩尔折射率: 86.0636 cm^3
• 极化性: 33.469444 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.46
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3