{[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl)({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine

• ChemBase编号: 547326
• 分子式: C25H38N4O2
• 平均质量: 426.59482
• 单一同位素质量: 426.29947648
• SMILES: c1(nc(on1)CN(CC1CCN(CC1)CCOC)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C)C
• InChI: InChI=1S/C25H38N4O2/c1-20-6-8-22(9-7-20)25(12-4-5-13-25)24-26-23(31-27-24)19-28(2)18-21-10-14-29(15-11-21)16-17-30-3/h6-9,21H,4-5,10-19H2,1-3H3
• InChIKey: SZUZCUYVZGKNTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl)({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl)({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-methyl-N-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.430303
• LogD (pH = 7.4): 2.647718
• Log P: 4.549929
• 摩尔折射率: 137.2136 cm^3
• 极化性: 48.4615 Å^3
• 极化表面积: 54.63 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: 3.94
• LOG S: -3.34
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8