3-[(3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 758119
• 分子式: C20H31ClFN3O
• 平均质量: 383.9310432
• 单一同位素质量: 383.21396853
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)F)Cl)CCCO)CCN(CC1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C20H31ClFN3O/c1-23-8-10-25(11-9-23)20-6-7-24(15-17(20)3-2-12-26)14-16-4-5-19(22)18(21)13-16/h4-5,13,17,20,26H,2-3,6-12,14-15H2,1H3/t17-,20+/m1/s1
• InChIKey: OLCHKXMGLTVIQO-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(3-chloro-4-fluorobenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3395813
• LogD (pH = 7.4): 0.57167673
• Log P: 2.4670973
• 摩尔折射率: 106.6702 cm^3
• 极化性: 41.395813 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.46
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6