N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-3-(piperidin-4-ylmethyl)benzamide

• ChemBase编号: 686579
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(noc1CN(C(=O)c1cc(CC2CCNCC2)ccc1)C)C1CC1
• Canonical SMILES: CN(C(=O)c1cccc(c1)CC1CCNCC1)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C20H26N4O2/c1-24(13-18-22-19(23-26-18)16-5-6-16)20(25)17-4-2-3-15(12-17)11-14-7-9-21-10-8-14/h2-4,12,14,16,21H,5-11,13H2,1H3
• InChIKey: QWMIXFPBHMXXFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-3-(piperidin-4-ylmethyl)benzamide
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-3-(piperidin-4-ylmethyl)benzamide
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-3-(4-piperidinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.714424
• LogD (pH = 7.4): -0.17317316
• Log P: 2.640721
• 摩尔折射率: 101.5311 cm^3
• 极化性: 38.037106 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.48
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6