methyl 5-oxo-5-(4-{2-[(pyridin-3-ylmethyl)carbamoyl]ethyl}piperidin-1-yl)pentanoate

• ChemBase编号: 503283
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)CCCC(=O)OC)CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC(CC1)CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C20H29N3O4/c1-27-20(26)6-2-5-19(25)23-12-9-16(10-13-23)7-8-18(24)22-15-17-4-3-11-21-14-17/h3-4,11,14,16H,2,5-10,12-13,15H2,1H3,(H,22,24)
• InChIKey: MIDQXVUHSYEFDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-oxo-5-(4-{2-[(pyridin-3-ylmethyl)carbamoyl]ethyl}piperidin-1-yl)pentanoate
• IUPAC传统名: methyl 5-oxo-5-(4-{2-[(pyridin-3-ylmethyl)carbamoyl]ethyl}piperidin-1-yl)pentanoate
• 别名: methyl 5-oxo-5-(4-{3-oxo-3-[(3-pyridinylmethyl)amino]propyl}-1-piperidinyl)pentanoate

理论计算性质

JChem

• Acid pKa: 15.3525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38966474
• LogD (pH = 7.4): 0.46119046
• Log P: 0.46220422
• 摩尔折射率: 101.2553 cm^3
• 极化性: 39.53185 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.55
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 9