1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-[1-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 384281
• 分子式: C21H29ClN4O
• 平均质量: 388.93416
• 单一同位素质量: 388.20298925
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H29ClN4O/c1-16(26-10-4-5-11-26)17-8-12-25(13-9-17)15-21-23-20(24-27-21)14-18-6-2-3-7-19(18)22/h2-3,6-7,16-17H,4-5,8-15H2,1H3
• InChIKey: FAMFPYTZTGPXAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[1-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.83893293
• LogD (pH = 7.4): 0.7648191
• Log P: 4.022324
• 摩尔折射率: 110.9238 cm^3
• 极化性: 42.348087 Å^3
• 极化表面积: 45.4 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: 0
• Log P: 3.5
• LOG S: -2.48
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6