3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 465841
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: N1([C@@H]2[C@@H](CN(Cc3sc(cc3)C)CC2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1ccc(s1)C
• InChI: InChI=1S/C19H31N3O2S/c1-15-3-5-17(25-15)14-21-8-7-18(16(13-21)4-6-19(23)24)22-11-9-20(2)10-12-22/h3,5,16,18H,4,6-14H2,1-2H3,(H,23,24)/t16-,18+/m1/s1
• InChIKey: DKBIPNHGMSMDDN-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(5-methyl-2-thienyl)methyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.5480385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7328134
• LogD (pH = 7.4): -0.94714934
• Log P: -0.42551017
• 摩尔折射率: 103.3319 cm^3
• 极化性: 40.155415 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: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -5.08
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6