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

• ChemBase编号: 445270
• 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)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C20H29N3O3/c1-4-15-7-5-9-17(11-15)26-18-13-23(14-18)19(24)16-8-6-10-22(12-16)20(25)21(2)3/h5,7,9,11,16,18H,4,6,8,10,12-14H2,1-3H3
• InChIKey: IYFXHMPQHPVVFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 3-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 3-{[3-(3-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): 1.8905796
• LogD (pH = 7.4): 1.8905798
• Log P: 1.8905798
• 摩尔折射率: 100.4685 cm^3
• 极化性: 38.81385 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: 2.52
• LOG S: -3.97
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4