N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 587571
• 分子式: C23H27N5O2S
• 平均质量: 437.55778
• 单一同位素质量: 437.18854613
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSc1n(ccn1)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCCSc1nccn1C
• InChI: InChI=1S/C23H27N5O2S/c1-27-11-8-26-23(27)31-13-10-24-21(29)15-20-22(30)25-9-12-28(20)16-17-6-7-18-4-2-3-5-19(18)14-17/h2-8,11,14,20H,9-10,12-13,15-16H2,1H3,(H,24,29)(H,25,30)
• InChIKey: KQEXFECLIGIPMU-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-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.000739
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5123141
• LogD (pH = 7.4): 1.8458701
• Log P: 1.9307055
• 摩尔折射率: 123.5095 cm^3
• 极化性: 48.852734 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.21
• LOG S: -3.5
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8