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

• ChemBase编号: 705223
• 分子式: C23H39N3O2
• 平均质量: 389.57466
• 单一同位素质量: 389.3042275
• SMILES: c1(c(c(cc(c1)C)C)OC)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1cc(C)cc(c1OC)C
• InChI: InChI=1S/C23H39N3O2/c1-18-14-19(2)23(28-4)21(15-18)17-25-8-7-22(20(16-25)6-5-13-27)26-11-9-24(3)10-12-26/h14-15,20,22,27H,5-13,16-17H2,1-4H3/t20-,22+/m1/s1
• InChIKey: TXYHYHXDAINNTL-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2-methoxy-3,5-dimethylbenzyl)-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): -3.0640817
• LogD (pH = 7.4): -0.019109257
• Log P: 2.5895221
• 摩尔折射率: 118.1946 cm^3
• 极化性: 45.910686 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: 1.8
• LOG S: -2.57
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7