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

• ChemBase编号: 579613
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)Cc1ccc(cc1)CO
• InChI: InChI=1S/C22H35N3O3/c1-23-10-12-24(13-11-23)21-8-9-25(16-20(21)3-2-14-26)22(28)15-18-4-6-19(17-27)7-5-18/h4-7,20-21,26-27H,2-3,8-17H2,1H3/t20-,21+/m1/s1
• InChIKey: FJKLUPRQPBSYAT-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(hydroxymethyl)phenyl]-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
• 别名: 3-[(3R*,4S*)-1-{[4-(hydroxymethyl)phenyl]acetyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.000301
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8611743
• LogD (pH = 7.4): -1.2243255
• Log P: 0.28976184
• 摩尔折射率: 112.8454 cm^3
• 极化性: 43.827656 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: -0.53
• LOG S: -2.9
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 7