2-(3-hydroxyphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 313438
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)Cc2cc(O)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)Cc1cccc(c1)O
• InChI: InChI=1S/C21H33N3O3/c1-22-9-11-23(12-10-22)20-7-8-24(16-18(20)5-3-13-25)21(27)15-17-4-2-6-19(26)14-17/h2,4,6,14,18,20,25-26H,3,5,7-13,15-16H2,1H3/t18-,20+/m1/s1
• InChIKey: NBPSUEINMHYEDA-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-hydroxyphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
• 别名: 3-{2-[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.54969
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3948436
• LogD (pH = 7.4): -0.7598598
• Log P: 0.36804807
• 摩尔折射率: 108.0104 cm^3
• 极化性: 41.97671 Å^3
• 极化表面积: 67.25 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: 5
• 质子供体: 2
• Log P: -0.08
• LOG S: -2.6
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 6