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

• ChemBase编号: 468689
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: C(=O)(c1c(cc(cc1)C)OC)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: COc1cc(C)ccc1C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C22H33N3O4/c1-16-4-6-18(20(14-16)29-3)22(28)25-9-8-19(17(15-25)5-7-21(26)27)24-12-10-23(2)11-13-24/h4,6,14,17,19H,5,7-13,15H2,1-3H3,(H,26,27)/t17-,19+/m1/s1
• InChIKey: WKGXVLOFQXGJDD-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7043417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1860229
• LogD (pH = 7.4): -1.1935408
• Log P: -1.1823394
• 摩尔折射率: 113.2192 cm^3
• 极化性: 43.503365 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: 0.63
• LOG S: -2.68
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6