methyl 4-oxo-4-(4-{3-[(pyridin-3-ylmethyl)carbamoyl]phenoxy}piperidin-1-yl)butanoate

• ChemBase编号: 407785
• 分子式: C23H27N3O5
• 平均质量: 425.47758
• 单一同位素质量: 425.19507098
• SMILES: N1(C(=O)CCC(=O)OC)CCC(Oc2cc(C(=O)NCc3cnccc3)ccc2)CC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C23H27N3O5/c1-30-22(28)8-7-21(27)26-12-9-19(10-13-26)31-20-6-2-5-18(14-20)23(29)25-16-17-4-3-11-24-15-17/h2-6,11,14-15,19H,7-10,12-13,16H2,1H3,(H,25,29)
• InChIKey: YXWXGWWVRQBIRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-oxo-4-(4-{3-[(pyridin-3-ylmethyl)carbamoyl]phenoxy}piperidin-1-yl)butanoate
• IUPAC传统名: methyl 4-oxo-4-(4-{3-[(pyridin-3-ylmethyl)carbamoyl]phenoxy}piperidin-1-yl)butanoate
• 别名: methyl 4-oxo-4-[4-(3-{[(3-pyridinylmethyl)amino]carbonyl}phenoxy)-1-piperidinyl]butanoate

理论计算性质

JChem

• Acid pKa: 14.503237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5486204
• LogD (pH = 7.4): 0.62013525
• Log P: 0.6211489
• 摩尔折射率: 114.3367 cm^3
• 极化性: 44.067482 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.99
• LOG S: -4.69
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 8