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

• ChemBase编号: 839271
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C24H39N3O2/c1-25-10-12-27(13-11-25)23-8-9-26(17-21(23)7-4-14-28)18-22-15-19-5-3-6-20(19)16-24(22)29-2/h15-16,21,23,28H,3-14,17-18H2,1-2H3/t21-,23+/m1/s1
• InChIKey: ZJEZKIRLLCJQHJ-GGAORHGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9676766
• LogD (pH = 7.4): 0.120768525
• Log P: 2.570365
• 摩尔折射率: 120.9934 cm^3
• 极化性: 47.01809 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.83
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7