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

• ChemBase编号: 400827
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: n1c(onc1C)CN(C(=O)C1(Oc2ccc(Cl)cc2)CCNCC1)C
• Canonical SMILES: Clc1ccc(cc1)OC1(CCNCC1)C(=O)N(Cc1onc(n1)C)C
• InChI: InChI=1S/C17H21ClN4O3/c1-12-20-15(25-21-12)11-22(2)16(23)17(7-9-19-10-8-17)24-14-5-3-13(18)4-6-14/h3-6,19H,7-11H2,1-2H3
• InChIKey: FOVCGFUYLAZHJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 4-(4-chlorophenoxy)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
• 别名: 4-(4-chlorophenoxy)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-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): -1.8682778
• LogD (pH = 7.4): -0.7571296
• Log P: 1.4287742
• 摩尔折射率: 94.4025 cm^3
• 极化性: 36.143482 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.66
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5