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

• ChemBase编号: 550133
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(c1c(cc(cc1)C)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)C
• InChI: InChI=1S/C21H33N3O3/c1-16-5-6-18(20(26)14-16)21(27)24-8-7-19(17(15-24)4-3-13-25)23-11-9-22(2)10-12-23/h5-6,14,17,19,25-26H,3-4,7-13,15H2,1-2H3/t17-,19+/m1/s1
• InChIKey: UOMYARWHUDCCKT-MJGOQNOKSA-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-methylphenol
• IUPAC传统名: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-5-methylphenol
• 别名: 2-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}-5-methylphenol

理论计算性质

JChem

• Acid pKa: 8.145928
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1530366
• LogD (pH = 7.4): 0.46797013
• Log P: 0.9704686
• 摩尔折射率: 109.0002 cm^3
• 极化性: 41.686478 Å^3
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.11
• LOG S: -2.76
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 5