4-(4-chlorophenoxy)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 433027
• 分子式: C18H23ClN4O3
• 平均质量: 378.85322
• 单一同位素质量: 378.1458683
• SMILES: n1c(noc1C)CN(C(=O)C1(Oc2ccc(Cl)cc2)CCNCC1)CC
• Canonical SMILES: CCN(C(=O)C1(CCNCC1)Oc1ccc(cc1)Cl)Cc1noc(n1)C
• InChI: InChI=1S/C18H23ClN4O3/c1-3-23(12-16-21-13(2)26-22-16)17(24)18(8-10-20-11-9-18)25-15-6-4-14(19)5-7-15/h4-7,20H,3,8-12H2,1-2H3
• InChIKey: OOTRRDCHBRZLJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 4-(4-chlorophenoxy)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-4-carboxamide
• 别名: 4-(4-chlorophenoxy)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5184937
• LogD (pH = 7.4): -0.40734544
• Log P: 1.7785583
• 摩尔折射率: 99.1511 cm^3
• 极化性: 37.974213 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.22
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6