4-(2-methoxyphenoxy)-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 609040
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1nc2c(n1C)cccc2)C(=O)O
• InChI: InChI=1S/C22H25N3O4/c1-24-17-8-4-3-7-16(17)23-20(24)15-25-13-11-22(12-14-25,21(26)27)29-19-10-6-5-9-18(19)28-2/h3-10H,11-15H2,1-2H3,(H,26,27)
• InChIKey: FWBSYJATGMNSAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(2-methoxyphenoxy)-1-[(1-methyl-1H-benzimidazol-2-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3683455
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0044050585
• LogD (pH = 7.4): -0.28287715
• Log P: 0.0030650736
• 摩尔折射率: 108.3067 cm^3
• 极化性: 43.390034 Å^3
• 极化表面积: 76.82 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: 3.71
• LOG S: -7.32
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6