[(3S,5R)-5-[(dimethylamino)methyl]-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 418291
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: N1(Cc2c(cc3c(c2)OCCO3)OC)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)Cc1cc2OCCOc2cc1OC
• InChI: InChI=1S/C19H30N2O4/c1-20(2)9-14-6-15(13-22)11-21(10-14)12-16-7-18-19(8-17(16)23-3)25-5-4-24-18/h7-8,14-15,22H,4-6,9-13H2,1-3H3/t14-,15+/m1/s1
• InChIKey: KBCRXZJQSAEUSK-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430896
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.742924
• LogD (pH = 7.4): -1.765665
• Log P: 0.7689184
• 摩尔折射率: 98.4931 cm^3
• 极化性: 38.51111 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6