N-{3-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide

• ChemBase编号: 449164
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)CCN(S(=O)(=O)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H24N4O3S/c1-20(25(2,23)24)11-9-16(22)21-10-5-6-13(12-21)17-18-14-7-3-4-8-15(14)19-17/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,18,19)
• InChIKey: VXPVLSWYHKICCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{3-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• 别名: N-{3-[3-(1H-benzimidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-N-methylmethanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.7275305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09613903
• LogD (pH = 7.4): 0.09919378
• Log P: 0.10244073
• 摩尔折射率: 95.2533 cm^3
• 极化性: 38.854378 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.12
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4