2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 849552
• 分子式: C19H27ClN2O4
• 平均质量: 382.88168
• 单一同位素质量: 382.16593503
• SMILES: N1(C(=O)Cc2c(cc3c(c2)OCCO3)Cl)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C19H27ClN2O4/c1-21(2)9-13-5-14(12-23)11-22(10-13)19(24)7-15-6-17-18(8-16(15)20)26-4-3-25-17/h6,8,13-14,23H,3-5,7,9-12H2,1-2H3/t13-,14+/m1/s1
• InChIKey: RQROCBWQXHEUMV-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: {(3S*,5R*)-1-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-5-[(dimethylamino)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5167172
• LogD (pH = 7.4): -1.2284964
• Log P: 0.86739534
• 摩尔折射率: 101.2152 cm^3
• 极化性: 39.423977 Å^3
• 极化表面积: 62.24 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: 1.38
• LOG S: -3.58
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5