1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 486462
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: N1(C(=O)CCN2OCCCC2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C19H26N2O5/c22-16-12-20(19(23)6-9-21-7-1-2-10-26-21)8-5-15(16)14-3-4-17-18(11-14)25-13-24-17/h3-4,11,15-16,22H,1-2,5-10,12-13H2/t15-,16+/m0/s1
• InChIKey: DPOVURYYVADUTC-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.468349
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.46128732
• LogD (pH = 7.4): 0.46190244
• Log P: 0.4619103
• 摩尔折射率: 94.7179 cm^3
• 极化性: 37.518997 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.27
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 4