3-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}piperidine-1-carboxamide

• ChemBase编号: 419095
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)C2CN(C(=O)N)CCC2)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C18H25N3O3/c1-13-5-2-3-6-15(13)12-24-16-10-21(11-16)17(22)14-7-4-8-20(9-14)18(19)23/h2-3,5-6,14,16H,4,7-12H2,1H3,(H2,19,23)
• InChIKey: USOKCYOEKXVOEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}piperidine-1-carboxamide
• IUPAC传统名: 3-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}piperidine-1-carboxamide
• 别名: 3-({3-[(2-methylbenzyl)oxy]-1-azetidinyl}carbonyl)-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0321068
• LogD (pH = 7.4): 1.032107
• Log P: 1.032107
• 摩尔折射率: 91.178 cm^3
• 极化性: 35.150482 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.600285

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.09
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4