3-[(3R,4S)-1-(3-chlorothiophene-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 740164
• 分子式: C18H26ClN3O3S
• 平均质量: 399.93534
• 单一同位素质量: 399.13834039
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)c(ccs1)Cl
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)c1sccc1Cl
• InChI: InChI=1S/C18H26ClN3O3S/c1-20-7-9-21(10-8-20)15-4-6-22(12-13(15)2-3-16(23)24)18(25)17-14(19)5-11-26-17/h5,11,13,15H,2-4,6-10,12H2,1H3,(H,23,24)/t13-,15+/m1/s1
• InChIKey: FYIVVVQBYZUFSP-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(3-chlorothiophene-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(3-chlorothiophene-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(3-chloro-2-thienyl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.138424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0298928
• LogD (pH = 7.4): -1.029923
• Log P: -1.0197386
• 摩尔折射率: 103.4095 cm^3
• 极化性: 39.8592 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 1.37
• LOG S: -3.29
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5