3-[(3R,4S)-1-(2-methoxy-6-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 845429
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O)c1c(OC)cccc1C
• Canonical SMILES: COc1cccc(c1C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C)C
• InChI: InChI=1S/C22H33N3O4/c1-16-5-4-6-19(29-3)21(16)22(28)25-10-9-18(17(15-25)7-8-20(26)27)24-13-11-23(2)12-14-24/h4-6,17-18H,7-15H2,1-3H3,(H,26,27)/t17-,18+/m1/s1
• InChIKey: NQQLBLHTBXXSQM-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2-methoxy-6-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(2-methoxy-6-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(2-methoxy-6-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6478477
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1855953
• LogD (pH = 7.4): -1.1938338
• Log P: -1.1823862
• 摩尔折射率: 113.2192 cm^3
• 极化性: 43.504303 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