3-[(3R,4S)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 572069
• 分子式: C20H33N3O3S
• 平均质量: 395.55932
• 单一同位素质量: 395.22426293
• SMILES: N1(C(=O)c2sc(cc2)COC)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccc(s1)COC
• InChI: InChI=1S/C20H33N3O3S/c1-21-9-11-22(12-10-21)18-7-8-23(14-16(18)4-3-13-24)20(25)19-6-5-17(27-19)15-26-2/h5-6,16,18,24H,3-4,7-15H2,1-2H3/t16-,18+/m1/s1
• InChIKey: SDDRWGWDKJVXFC-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-{[5-(methoxymethyl)-2-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1087608
• LogD (pH = 7.4): -0.4427404
• Log P: 0.9980438
• 摩尔折射率: 110.2192 cm^3
• 极化性: 42.37634 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -3.15
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7