3-(naphthalen-1-yl)-3-{[1-(propan-2-yl)piperidin-4-yl]formamido}propanoic acid

• ChemBase编号: 560085
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(NC(=O)C1CCN(CC1)C(C)C)(CC(=O)O)c1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)CC(c1cccc2c1cccc2)NC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C22H28N2O3/c1-15(2)24-12-10-17(11-13-24)22(27)23-20(14-21(25)26)19-9-5-7-16-6-3-4-8-18(16)19/h3-9,15,17,20H,10-14H2,1-2H3,(H,23,27)(H,25,26)
• InChIKey: DTJNUEOPDWBXFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(naphthalen-1-yl)-3-{[1-(propan-2-yl)piperidin-4-yl]formamido}propanoic acid
• IUPAC传统名: 3-[(1-isopropylpiperidin-4-yl)formamido]-3-(naphthalen-1-yl)propanoic acid
• 别名: 3-{[(1-isopropyl-4-piperidinyl)carbonyl]amino}-3-(1-naphthyl)propanoic acid

理论计算性质

JChem

• Acid pKa: 4.270759
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19210193
• LogD (pH = 7.4): 0.20935981
• Log P: 0.21081463
• 摩尔折射率: 105.7733 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.68
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6