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

• ChemBase编号: 819898
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)Cc2ccccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)Cc1ccccc1
• InChI: InChI=1S/C21H33N3O2/c1-22-11-13-23(14-12-22)20-9-10-24(17-19(20)8-5-15-25)21(26)16-18-6-3-2-4-7-18/h2-4,6-7,19-20,25H,5,8-17H2,1H3/t19-,20+/m1/s1
• InChIKey: UZLZDELVNAKYTR-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-phenylethanone
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(phenylacetyl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0938246
• LogD (pH = 7.4): -0.45697576
• Log P: 1.0571116
• 摩尔折射率: 106.0295 cm^3
• 极化性: 41.377586 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.38
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6