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

• ChemBase编号: 722445
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: N1(CCC(C(=O)NCC(CC(=O)O)c2ccc(cc2)Cl)CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)C(=O)NCC(c1ccc(cc1)Cl)CC(=O)O)C
• InChI: InChI=1S/C19H27ClN2O3/c1-13(2)22-9-7-15(8-10-22)19(25)21-12-16(11-18(23)24)14-3-5-17(20)6-4-14/h3-6,13,15-16H,7-12H2,1-2H3,(H,21,25)(H,23,24)
• InChIKey: NNUIRNXVFDXTJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.097585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18399692
• LogD (pH = 7.4): -0.17327002
• Log P: -0.17168261
• 摩尔折射率: 99.1667 cm^3
• 极化性: 38.66462 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: 2.28
• LOG S: -3.82
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7