[(5-{[2-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine

• ChemBase编号: 439231
• 分子式: C20H26N4S
• 平均质量: 354.51224
• 单一同位素质量: 354.18781785
• SMILES: c1(nc2c([nH]1)cccc2)C1N(Cc2scc(c2)CN(C)C)CCCC1
• Canonical SMILES: CN(Cc1csc(c1)CN1CCCCC1c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H26N4S/c1-23(2)12-15-11-16(25-14-15)13-24-10-6-5-9-19(24)20-21-17-7-3-4-8-18(17)22-20/h3-4,7-8,11,14,19H,5-6,9-10,12-13H2,1-2H3,(H,21,22)
• InChIKey: QJHDNYILMGEHFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[2-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{[2-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• 别名: 1-(5-{[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl}-3-thienyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• Acid pKa: 11.401044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5224239
• LogD (pH = 7.4): 2.733497
• Log P: 3.9151409
• 摩尔折射率: 104.7707 cm^3
• 极化性: 41.81787 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.46
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5