1-(1-cyclopropanecarbonylpiperidine-4-amido)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase编号: 507417
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C1(NC(=O)C2CCN(C(=O)C3CC3)CC2)(c2c(CCC1)cccc2)C(=O)O
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NC1(CCCc2c1cccc2)C(=O)O
• InChI: InChI=1S/C21H26N2O4/c24-18(15-9-12-23(13-10-15)19(25)16-7-8-16)22-21(20(26)27)11-3-5-14-4-1-2-6-17(14)21/h1-2,4,6,15-16H,3,5,7-13H2,(H,22,24)(H,26,27)
• InChIKey: YIMLHIBFJXTTAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidine-4-amido)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidine-4-amido)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
• 别名: 1-({[1-(cyclopropylcarbonyl)-4-piperidinyl]carbonyl}amino)-1,2,3,4-tetrahydro-1-naphthalenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7342255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34033743
• LogD (pH = 7.4): -1.1852698
• Log P: 2.1061006
• 摩尔折射率: 99.6781 cm^3
• 极化性: 38.641445 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 2.12
• LOG S: -3.71
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4