3-(4-hydroxyphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 830017
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(C(=O)CCc2ccc(cc2)O)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C22H35N3O3/c1-23-12-14-24(15-13-23)21-10-11-25(17-19(21)3-2-16-26)22(28)9-6-18-4-7-20(27)8-5-18/h4-5,7-8,19,21,26-27H,2-3,6,9-17H2,1H3/t19-,21+/m1/s1
• InChIKey: GZANDPCTFSHEKD-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-hydroxyphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• 别名: 4-{3-[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-oxopropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.602547
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9506631
• LogD (pH = 7.4): -0.31543076
• Log P: 0.82873577
• 摩尔折射率: 112.6114 cm^3
• 极化性: 43.819366 Å^3
• 极化表面积: 67.25 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: 2
• Log P: 0.43
• LOG S: -1.83
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 7