1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

• ChemBase编号: 584166
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1c(noc1C1CCCC1)CN1C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: Cn1ccnc1CCC1CCCCN1Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H29N5O/c1-23-13-11-20-18(23)10-9-16-8-4-5-12-24(16)14-17-21-19(25-22-17)15-6-2-3-7-15/h11,13,15-16H,2-10,12,14H2,1H3
• InChIKey: FGTNIDIHZXDRML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine
• IUPAC传统名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-[2-(1-methylimidazol-2-yl)ethyl]piperidine
• 别名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.940062
• LogD (pH = 7.4): 2.968671
• Log P: 3.252669
• 摩尔折射率: 98.8271 cm^3
• 极化性: 37.461334 Å^3
• 极化表面积: 59.98 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: 2.42
• LOG S: -2.76
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6