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

• ChemBase编号: 655040
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: N1(C(=O)CCc2sccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)CCc1cccs1
• InChI: InChI=1S/C20H31N3O3S/c1-21-10-12-22(13-11-21)18-8-9-23(15-16(18)4-7-20(25)26)19(24)6-5-17-3-2-14-27-17/h2-3,14,16,18H,4-13,15H2,1H3,(H,25,26)/t16-,18+/m1/s1
• InChIKey: CRMBVGMHOKBLRW-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(thiophen-2-yl)propanoyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(thiophen-2-yl)propanoyl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[3-(2-thienyl)propanoyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.018181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2080388
• LogD (pH = 7.4): -1.2088156
• Log P: -1.200272
• 摩尔折射率: 107.4111 cm^3
• 极化性: 41.780415 Å^3
• 极化表面积: 64.09 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: 1.08
• LOG S: -2.99
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 7