1-{2-[1-(propan-2-yl)piperidin-4-yl]acetamido}-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase编号: 638737
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C1(c2c(CCC1)cccc2)(NC(=O)CC1CCN(CC1)C(C)C)C(=O)O
• Canonical SMILES: O=C(NC1(CCCc2c1cccc2)C(=O)O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H30N2O3/c1-15(2)23-12-9-16(10-13-23)14-19(24)22-21(20(25)26)11-5-7-17-6-3-4-8-18(17)21/h3-4,6,8,15-16H,5,7,9-14H2,1-2H3,(H,22,24)(H,25,26)
• InChIKey: ROVYFJBONPUFFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(propan-2-yl)piperidin-4-yl]acetamido}-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC传统名: 1-[2-(1-isopropylpiperidin-4-yl)acetamido]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
• 别名: 1-{[(1-isopropyl-4-piperidinyl)acetyl]amino}-1,2,3,4-tetrahydro-1-naphthalenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6156359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32625744
• LogD (pH = 7.4): 0.32666972
• Log P: 0.32932776
• 摩尔折射率: 101.7502 cm^3
• 极化性: 39.656704 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.8
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5