3-[2-(1-ethylpiperidin-4-yl)acetamido]-3-(naphthalen-1-yl)propanoic acid

• ChemBase编号: 525363
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(CC(=O)O)(c1c2c(ccc1)cccc2)NC(=O)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(c1cccc2c1cccc2)CC(=O)O
• InChI: InChI=1S/C22H28N2O3/c1-2-24-12-10-16(11-13-24)14-21(25)23-20(15-22(26)27)19-9-5-7-17-6-3-4-8-18(17)19/h3-9,16,20H,2,10-15H2,1H3,(H,23,25)(H,26,27)
• InChIKey: LJRHURHDOGSPKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-ethylpiperidin-4-yl)acetamido]-3-(naphthalen-1-yl)propanoic acid
• IUPAC传统名: 3-[2-(1-ethylpiperidin-4-yl)acetamido]-3-(naphthalen-1-yl)propanoic acid
• 别名: 3-{[(1-ethyl-4-piperidinyl)acetyl]amino}-3-(1-naphthyl)propanoic acid

理论计算性质

JChem

• Acid pKa: 4.3645205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.03742149
• LogD (pH = 7.4): -0.02034779
• Log P: -0.016013449
• 摩尔折射率: 105.9296 cm^3
• 极化性: 42.452526 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.62
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7