4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 826359
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)C2CCN(C(=O)N(C)C)CC2)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: CN(C(=O)N1CCC(CC1)C(=O)N1CC(C1)Oc1c(C)cccc1C)C
• InChI: InChI=1S/C20H29N3O3/c1-14-6-5-7-15(2)18(14)26-17-12-23(13-17)19(24)16-8-10-22(11-9-16)20(25)21(3)4/h5-7,16-17H,8-13H2,1-4H3
• InChIKey: CAKFMIYKEFNIGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8035247
• LogD (pH = 7.4): 1.8035251
• Log P: 1.8035251
• 摩尔折射率: 101.0627 cm^3
• 极化性: 38.740406 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: 2.4
• LOG S: -3.87
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3