4-[1-(methoxymethyl)cyclobutaneamido]-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 386766
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1CCC(NC(=O)C2(COC)CCC2)CC1)Nc1ccccc1
• Canonical SMILES: COCC1(CCC1)C(=O)NC1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H27N3O3/c1-25-14-19(10-5-11-19)17(23)20-16-8-12-22(13-9-16)18(24)21-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3,(H,20,23)(H,21,24)
• InChIKey: OTWJFECFSGSKJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(methoxymethyl)cyclobutaneamido]-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-[1-(methoxymethyl)cyclobutaneamido]-N-phenylpiperidine-1-carboxamide
• 别名: 4-({[1-(methoxymethyl)cyclobutyl]carbonyl}amino)-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.420271
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.497521
• LogD (pH = 7.4): 1.4975213
• Log P: 1.4975218
• 摩尔折射率: 97.2438 cm^3
• 极化性: 37.055405 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.33
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5