methyl 3-(cyclobutylmethoxy)-5-(4-hydroxypiperidine-1-carbonyl)benzoate

• ChemBase编号: 466239
• 分子式: C19H25NO5
• 平均质量: 347.4055
• 单一同位素质量: 347.17327291
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)N1CCC(CC1)O
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1CCC(CC1)O
• InChI: InChI=1S/C19H25NO5/c1-24-19(23)15-9-14(18(22)20-7-5-16(21)6-8-20)10-17(11-15)25-12-13-3-2-4-13/h9-11,13,16,21H,2-8,12H2,1H3
• InChIKey: KGWQSZZVUOGPQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-(4-hydroxypiperidine-1-carbonyl)benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-(4-hydroxypiperidine-1-carbonyl)benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-[(4-hydroxy-1-piperidinyl)carbonyl]benzoate

理论计算性质

JChem

• Acid pKa: 15.177556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6602494
• LogD (pH = 7.4): 1.6602495
• Log P: 1.6602495
• 摩尔折射率: 93.6856 cm^3
• 极化性: 35.874443 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.65
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6