methyl 3-(cyclobutylmethoxy)-5-(4,4-difluoropiperidine-1-carbonyl)benzoate

• ChemBase编号: 468064
• 分子式: C19H23F2NO4
• 平均质量: 367.3870264
• 单一同位素质量: 367.15951466
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)N1CCC(CC1)(F)F
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C19H23F2NO4/c1-25-18(24)15-9-14(10-16(11-15)26-12-13-3-2-4-13)17(23)22-7-5-19(20,21)6-8-22/h9-11,13H,2-8,12H2,1H3
• InChIKey: CTYLIPSHCYEETK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4119139
• LogD (pH = 7.4): 3.4119139
• Log P: 3.4119139
• 摩尔折射率: 91.5639 cm^3
• 极化性: 34.76493 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.55
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6