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

• ChemBase编号: 337590
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: n1c(noc1CN1CC(CN2CCCC2)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCCC(C1)CN1CCCC1
• InChI: InChI=1S/C19H25ClN4O/c20-17-7-3-6-16(11-17)19-21-18(25-22-19)14-24-10-4-5-15(13-24)12-23-8-1-2-9-23/h3,6-7,11,15H,1-2,4-5,8-10,12-14H2
• InChIKey: RUTLLMOINFNYPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.64729047
• LogD (pH = 7.4): 0.9463862
• Log P: 3.6943696
• 摩尔折射率: 112.471 cm^3
• 极化性: 39.429745 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -2.6
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5