2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6-methoxyphenol

• ChemBase编号: 482948
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: C(=O)(c1c(c(OC)ccc1)O)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cccc(c1O)OC
• InChI: InChI=1S/C21H33N3O4/c1-22-10-12-23(13-11-22)18-8-9-24(15-16(18)5-4-14-25)21(27)17-6-3-7-19(28-2)20(17)26/h3,6-7,16,18,25-26H,4-5,8-15H2,1-2H3/t16-,18+/m1/s1
• InChIKey: HHRKXCSSCKNAEX-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6-methoxyphenol
• IUPAC传统名: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6-methoxyphenol
• 别名: 2-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.456315
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8411863
• LogD (pH = 7.4): -0.19593772
• Log P: 0.5895701
• 摩尔折射率: 110.4222 cm^3
• 极化性: 42.4508 Å^3
• 极化表面积: 76.48 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: 6
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.37
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 6