3-[(3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 708931
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)c2c(cc(cc2)OC)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C22H33N3O4/c1-16-14-18(29-3)5-6-19(16)22(28)25-9-8-20(17(15-25)4-7-21(26)27)24-12-10-23(2)11-13-24/h5-6,14,17,20H,4,7-13,15H2,1-3H3,(H,26,27)/t17-,20+/m1/s1
• InChIKey: YYAYJVSSMZQQAN-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(4-methoxy-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7706306
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.186725
• LogD (pH = 7.4): -1.1924512
• Log P: -1.182378
• 摩尔折射率: 113.2192 cm^3
• 极化性: 43.50172 Å^3
• 极化表面积: 73.32 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: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.89
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6