3-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 496039
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)C2CN(C(=O)N(C)C)CCC2)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C19H27N3O4/c1-20(2)19(24)21-9-5-6-14(11-21)18(23)22-12-17(13-22)26-16-8-4-7-15(10-16)25-3/h4,7-8,10,14,17H,5-6,9,11-13H2,1-3H3
• InChIKey: FYDWOXSJGDFIFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7749182
• LogD (pH = 7.4): 0.7749185
• Log P: 0.7749185
• 摩尔折射率: 97.2895 cm^3
• 极化性: 37.750893 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.96
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4