3-[(3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 683389
• 分子式: C21H31F2N3O2
• 平均质量: 395.4865464
• 单一同位素质量: 395.23843369
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)c(c(c(cc1)C)F)F
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccc(c(c1F)F)C
• InChI: InChI=1S/C21H31F2N3O2/c1-15-5-6-17(20(23)19(15)22)21(28)26-8-7-18(16(14-26)4-3-13-27)25-11-9-24(2)10-12-25/h5-6,16,18,27H,3-4,7-14H2,1-2H3/t16-,18+/m1/s1
• InChIKey: ZTPSGZXUAIXTJP-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2,3-difluoro-4-methylbenzoyl)-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): -1.2414261
• LogD (pH = 7.4): 0.4182334
• Log P: 1.8757715
• 摩尔折射率: 107.4521 cm^3
• 极化性: 40.445866 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.31
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5