N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 657045
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(n(ccn1)C)SCCNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCCSc1nccn1C
• InChI: InChI=1S/C19H26N4OS/c1-22-13-9-21-19(22)25-14-10-20-18(24)17-7-5-16(6-8-17)15-23-11-3-2-4-12-23/h5-9,13H,2-4,10-12,14-15H2,1H3,(H,20,24)
• InChIKey: QLEDXMOUSFBRBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.924935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.55298996
• LogD (pH = 7.4): 1.2383207
• Log P: 2.7990336
• 摩尔折射率: 105.0937 cm^3
• 极化性: 39.92075 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.0
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7