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

• ChemBase编号: 379436
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: N1(C(=O)Cc2cscc2)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)Cc1cscc1
• InChI: InChI=1S/C19H29N3O3S/c1-20-7-9-21(10-8-20)17-4-6-22(13-16(17)2-3-19(24)25)18(23)12-15-5-11-26-14-15/h5,11,14,16-17H,2-4,6-10,12-13H2,1H3,(H,24,25)/t16-,17+/m1/s1
• InChIKey: GYODHDUKTYDXED-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.867799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7829105
• LogD (pH = 7.4): -1.7870271
• Log P: -1.7774402
• 摩尔折射率: 102.872 cm^3
• 极化性: 39.942177 Å^3
• 极化表面积: 64.09 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: 0.57
• LOG S: -2.45
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6