3-[(3R,4S)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 687200
• 分子式: C21H35N3O2S
• 平均质量: 393.5865
• 单一同位素质量: 393.24499838
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)c(c(sc1)C)CC
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1csc(c1CC)C
• InChI: InChI=1S/C21H35N3O2S/c1-4-18-16(2)27-15-19(18)21(26)24-8-7-20(17(14-24)6-5-13-25)23-11-9-22(3)10-12-23/h15,17,20,25H,4-14H2,1-3H3/t17-,20+/m1/s1
• InChIKey: RFOLRLUEOUUXFF-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-4-(4-methylpiperazin-1-yl)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): -0.6641432
• LogD (pH = 7.4): 0.99029636
• Log P: 2.461239
• 摩尔折射率: 113.7824 cm^3
• 极化性: 43.341137 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: 1.22
• LOG S: -3.11
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6