4-(4-chlorophenoxy)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 705116
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: C(=O)(C1(Oc2ccc(Cl)cc2)CCNCC1)N(C(c1nocc1)C)C
• Canonical SMILES: CC(N(C(=O)C1(CCNCC1)Oc1ccc(cc1)Cl)C)c1ccon1
• InChI: InChI=1S/C18H22ClN3O3/c1-13(16-7-12-24-21-16)22(2)17(23)18(8-10-20-11-9-18)25-15-5-3-14(19)4-6-15/h3-7,12-13,20H,8-11H2,1-2H3
• InChIKey: KAAXHDBHUIRTEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 4-(4-chlorophenoxy)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 4-(4-chlorophenoxy)-N-(1-isoxazol-3-ylethyl)-N-methylpiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0379866
• LogD (pH = 7.4): -0.027213814
• Log P: 2.149172
• 摩尔折射率: 95.2487 cm^3
• 极化性: 37.05777 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.23
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5