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

• ChemBase编号: 844037
• 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(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C20H29N3O3/c1-4-15-7-5-6-8-18(15)26-17-13-23(14-17)19(24)16-9-11-22(12-10-16)20(25)21(2)3/h5-8,16-17H,4,9-14H2,1-3H3
• InChIKey: HCFJQUIAHAKAGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-{[3-(2-ethylphenoxy)-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): 1.7346721
• LogD (pH = 7.4): 1.7346723
• Log P: 1.7346723
• 摩尔折射率: 100.6225 cm^3
• 极化性: 38.814705 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.93
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4