2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-5-methoxyphenol

• ChemBase编号: 520167
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: C(=O)(c1c(cc(cc1)OC)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)c1ccc(cc1O)OC
• InChI: InChI=1S/C21H33N3O4/c1-22-9-11-23(12-10-22)19-7-8-24(15-16(19)4-3-13-25)21(27)18-6-5-17(28-2)14-20(18)26/h5-6,14,16,19,25-26H,3-4,7-13,15H2,1-2H3/t16-,19+/m1/s1
• InChIKey: XIEVPMFSFNEOLE-APWZRJJASA-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]-5-methoxyphenol
• IUPAC传统名: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-5-methoxyphenol
• 别名: 2-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}-5-methoxyphenol

理论计算性质

JChem

• Acid pKa: 7.988102
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7973425
• LogD (pH = 7.4): -0.18855974
• Log P: 0.18325394
• 摩尔折射率: 110.4222 cm^3
• 极化性: 42.448742 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: 0.3
• LOG S: -3.04
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 6