2-(2H-1,3-benzodioxol-5-yl)-1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 367478
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H23NO4/c1-3-13-10-18(7-6-17(13,2)20)16(19)9-12-4-5-14-15(8-12)22-11-21-14/h4-5,8,13,20H,3,6-7,9-11H2,1-2H3/t13-,17+/m0/s1
• InChIKey: QRRAGBMDKKWWMR-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-(1,3-benzodioxol-5-ylacetyl)-3-ethyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3971655
• LogD (pH = 7.4): 1.3971655
• Log P: 1.3971655
• 摩尔折射率: 82.128 cm^3
• 极化性: 32.320316 Å^3
• 极化表面积: 59.0 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: 2.35
• LOG S: -3.43
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3