4-({1-[1-(carbamoylmethyl)piperidine-3-carbonyl]azetidin-3-yl}oxy)benzoic acid

• ChemBase编号: 343828
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: N1(C(=O)C2CN(CC(=O)N)CCC2)CC(C1)Oc1ccc(C(=O)O)cc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CC(C1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H23N3O5/c19-16(22)11-20-7-1-2-13(8-20)17(23)21-9-15(10-21)26-14-5-3-12(4-6-14)18(24)25/h3-6,13,15H,1-2,7-11H2,(H2,19,22)(H,24,25)
• InChIKey: VCBPJSQUASBPQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[1-(carbamoylmethyl)piperidine-3-carbonyl]azetidin-3-yl}oxy)benzoic acid
• IUPAC传统名: 4-({1-[1-(carbamoylmethyl)piperidine-3-carbonyl]azetidin-3-yl}oxy)benzoic acid
• 别名: 4-[(1-{[1-(2-amino-2-oxoethyl)-3-piperidinyl]carbonyl}-3-azetidinyl)oxy]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.354365
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.723285
• LogD (pH = 7.4): -2.8751895
• Log P: -2.7121758
• 摩尔折射率: 93.248 cm^3
• 极化性: 36.151535 Å^3
• 极化表面积: 113.17 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: 2
• Log P: 0.34
• LOG S: -3.44
• 极化表面积: 113.17 Å^2
• 可自由旋转的化学键: 6