1-[1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-4-yl]piperidine-3-carboxylic acid

• ChemBase编号: 514837
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: N1(CC(C(=O)O)CCC1)C1CCN(Cc2scc(c2)CN(C)C)CC1
• Canonical SMILES: CN(Cc1csc(c1)CN1CCC(CC1)N1CCCC(C1)C(=O)O)C
• InChI: InChI=1S/C19H31N3O2S/c1-20(2)11-15-10-18(25-14-15)13-21-8-5-17(6-9-21)22-7-3-4-16(12-22)19(23)24/h10,14,16-17H,3-9,11-13H2,1-2H3,(H,23,24)
• InChIKey: KAKZRSPWHSDMEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-4-yl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-[1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-4-yl]piperidine-3-carboxylic acid
• 别名: 1'-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-1,4'-bipiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5715945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.528833
• LogD (pH = 7.4): -1.7132418
• Log P: -0.79739416
• 摩尔折射率: 103.7123 cm^3
• 极化性: 40.231625 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: 1.82
• LOG S: -5.49
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6