N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 443173
• 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)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCCSc1nccn1C
• InChI: InChI=1S/C19H26N4OS/c1-22-13-9-21-19(22)25-14-10-20-18(24)15-23-11-7-17(8-12-23)16-5-3-2-4-6-16/h2-6,9,13,17H,7-8,10-12,14-15H2,1H3,(H,20,24)
• InChIKey: YEIOSOXFXFMDSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-(4-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.457286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3374603
• LogD (pH = 7.4): 2.0528584
• Log P: 2.315784
• 摩尔折射率: 103.9531 cm^3
• 极化性: 40.0672 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: 2.96
• LOG S: -4.34
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7