(3R,4R)-1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 779748
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN1C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: COc1cc2OCOc2cc1CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C19H29N3O4/c1-20-5-7-22(8-6-20)15-3-4-21(12-16(15)23)11-14-9-18-19(26-13-25-18)10-17(14)24-2/h9-10,15-16,23H,3-8,11-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: IZMSNZHKUDZEPL-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.22323
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.6988137
• LogD (pH = 7.4): -0.69351864
• Log P: 0.5638358
• 摩尔折射率: 99.4291 cm^3
• 极化性: 39.31222 Å^3
• 极化表面积: 57.64 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: 7
• 质子供体: 1
• Log P: 0.18
• LOG S: 0.77
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 3