4-({3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenyl}methyl)piperidine

• ChemBase编号: 579829
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc(no1)C)C1N(C(=O)c2cc(CC3CCNCC3)ccc2)CCC1
• Canonical SMILES: Cc1noc(n1)C1CCCN1C(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C20H26N4O2/c1-14-22-19(26-23-14)18-6-3-11-24(18)20(25)17-5-2-4-16(13-17)12-15-7-9-21-10-8-15/h2,4-5,13,15,18,21H,3,6-12H2,1H3
• InChIKey: MAKLYDWKYXDNFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenyl}methyl)piperidine
• IUPAC传统名: 4-({3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenyl}methyl)piperidine
• 别名: 4-(3-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}benzyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87983596
• LogD (pH = 7.4): -0.33858508
• Log P: 2.4753091
• 摩尔折射率: 101.4182 cm^3
• 极化性: 38.037395 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.38
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4