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

• ChemBase编号: 480302
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)C2CN(C(=O)N(C)C)CCC2)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C20H29N3O3/c1-14-7-5-8-15(2)18(14)26-17-12-23(13-17)19(24)16-9-6-10-22(11-16)20(25)21(3)4/h5,7-8,16-17H,6,9-13H2,1-4H3
• InChIKey: HKPWGMIKVBYMTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 3-{[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): 1.9594322
• LogD (pH = 7.4): 1.9594325
• Log P: 1.9594325
• 摩尔折射率: 100.9087 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: 2.44
• LOG S: -3.9
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3