3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

• ChemBase编号: 521371
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1c(noc1CN1CC(c2n(ccn2)CC2CCC2)CCC1)C(C)C
• Canonical SMILES: CC(c1noc(n1)CN1CCCC(C1)c1nccn1CC1CCC1)C
• InChI: InChI=1S/C19H29N5O/c1-14(2)18-21-17(25-22-18)13-23-9-4-7-16(12-23)19-20-8-10-24(19)11-15-5-3-6-15/h8,10,14-16H,3-7,9,11-13H2,1-2H3
• InChIKey: FLVMADNEUVFVDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0486406
• LogD (pH = 7.4): 3.1126435
• Log P: 3.414982
• 摩尔折射率: 98.847 cm^3
• 极化性: 37.45987 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: 2.72
• LOG S: -3.02
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6