N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

• ChemBase编号: 405684
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(CC(=O)N(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)nonc1C
• Canonical SMILES: CCN(C(=O)Cc1nonc1C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H32N4O3/c1-4-26(22(27)14-21-17(2)23-29-24-21)16-19-8-6-11-25(15-19)12-10-18-7-5-9-20(13-18)28-3/h5,7,9,13,19H,4,6,8,10-12,14-16H2,1-3H3
• InChIKey: MICPVXUWHFYADW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0486398
• LogD (pH = 7.4): 0.5887049
• Log P: 2.098704
• 摩尔折射率: 114.321 cm^3
• 极化性: 43.349815 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.21
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7