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

• ChemBase编号: 415205
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: N1(C(=O)Cc2nc(sc2)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C19H32N4O2S/c1-15-20-17(14-26-15)12-19(25)23-6-5-18(16(13-23)4-3-11-24)22-9-7-21(2)8-10-22/h14,16,18,24H,3-13H2,1-2H3/t16-,18+/m1/s1
• InChIKey: VRTIZMBQZOIPBO-AEFFLSMTSA-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-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.927474
• LogD (pH = 7.4): -1.2892851
• Log P: 0.22481944
• 摩尔折射率: 105.3066 cm^3
• 极化性: 40.921936 Å^3
• 极化表面积: 59.91 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: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.89
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6