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

• ChemBase编号: 350473
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: N1(C(=O)c2cc(F)ccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C20H30FN3O2/c1-22-9-11-23(12-10-22)19-7-8-24(15-17(19)5-3-13-25)20(26)16-4-2-6-18(21)14-16/h2,4,6,14,17,19,25H,3,5,7-13,15H2,1H3/t17-,19+/m1/s1
• InChIKey: FSKFIRWIGYLLCR-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(3-fluorobenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(3-fluorobenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(3-fluorobenzoyl)-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): -1.9137989
• LogD (pH = 7.4): -0.26469344
• Log P: 1.2196481
• 摩尔折射率: 102.1945 cm^3
• 极化性: 38.978573 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: -3.08
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5