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

• ChemBase编号: 562730
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)c2cc(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)c1cccc(c1)O
• InChI: InChI=1S/C20H31N3O3/c1-21-9-11-22(12-10-21)19-7-8-23(15-17(19)5-3-13-24)20(26)16-4-2-6-18(25)14-16/h2,4,6,14,17,19,24-25H,3,5,7-13,15H2,1H3/t17-,19+/m1/s1
• InChIKey: GXBFMFBCRXNOSL-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.537918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.352022
• LogD (pH = 7.4): -0.71335775
• Log P: 0.14705342
• 摩尔折射率: 103.959 cm^3
• 极化性: 39.920666 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: -0.7
• LOG S: -1.97
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 5