2-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 435317
• 分子式: C18H21N3S
• 平均质量: 311.44444
• 单一同位素质量: 311.14561869
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2c(ccs2)C)CCC1
• Canonical SMILES: Cc1ccsc1CN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H21N3S/c1-13-8-10-22-17(13)12-21-9-4-5-14(11-21)18-19-15-6-2-3-7-16(15)20-18/h2-3,6-8,10,14H,4-5,9,11-12H2,1H3,(H,19,20)
• InChIKey: ICLIZBCHRBQNJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}-1H-1,3-benzodiazole
• 别名: 2-{1-[(3-methyl-2-thienyl)methyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.283048
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5313795
• LogD (pH = 7.4): 1.8820368
• Log P: 4.175878
• 摩尔折射率: 91.5252 cm^3
• 极化性: 36.44082 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.78
• LOG S: -3.69
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3