N-ethyl-2-[4-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]acetamide

• ChemBase编号: 823962
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C(=O)(N1CCN(CC(=O)NCC)CC1)C1Cc2c(CC1)cccc2
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H27N3O2/c1-2-20-18(23)14-21-9-11-22(12-10-21)19(24)17-8-7-15-5-3-4-6-16(15)13-17/h3-6,17H,2,7-14H2,1H3,(H,20,23)
• InChIKey: IHUSKKJXYIOEER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-ethyl-2-[4-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]acetamide
• 别名: N-ethyl-2-[4-(1,2,3,4-tetrahydro-2-naphthalenylcarbonyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.570162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0464402
• LogD (pH = 7.4): 1.3808267
• Log P: 1.3872983
• 摩尔折射率: 94.9979 cm^3
• 极化性: 36.750256 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.9
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4