2-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 337206
• 分子式: C17H24N4S
• 平均质量: 316.46426
• 单一同位素质量: 316.17216779
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: S1CCN(CC1)C1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H24N4S/c1-2-4-16-15(3-1)18-17(19-16)13-20-7-5-14(6-8-20)21-9-11-22-12-10-21/h1-4,14H,5-13H2,(H,18,19)
• InChIKey: SKHIQNGKZBKOOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• 别名: 2-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.483043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0110955
• LogD (pH = 7.4): -0.20220612
• Log P: 1.6620321
• 摩尔折射率: 93.6494 cm^3
• 极化性: 37.760693 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.75
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3