4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 410452
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)C2CCN(C(=O)N(C)C)CC2)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C19H27N3O3/c1-20(2)19(24)21-10-7-14(8-11-21)18(23)22-12-9-17(22)15-5-4-6-16(13-15)25-3/h4-6,13-14,17H,7-12H2,1-3H3
• InChIKey: WIJSICYHKFKOKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-N,N-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7593939
• LogD (pH = 7.4): 0.7593943
• Log P: 0.7593943
• 摩尔折射率: 96.3693 cm^3
• 极化性: 37.047695 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.12
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3