6-(4-{[3-(dimethyl-1,2-oxazol-4-yl)propyl]amino}piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 335868
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1oc(c(c1C)CCCNC1CCN(c2ncc(C#N)cc2)CC1)C
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C19H25N5O/c1-14-18(15(2)25-23-14)4-3-9-21-17-7-10-24(11-8-17)19-6-5-16(12-20)13-22-19/h5-6,13,17,21H,3-4,7-11H2,1-2H3
• InChIKey: ZXTVZJNCSJALTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[3-(dimethyl-1,2-oxazol-4-yl)propyl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 6-(4-{[3-(dimethyl-1,2-oxazol-4-yl)propyl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• 别名: 6-(4-{[3-(3,5-dimethylisoxazol-4-yl)propyl]amino}piperidin-1-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1147254
• LogD (pH = 7.4): -0.516951
• Log P: 2.111109
• 摩尔折射率: 99.673 cm^3
• 极化性: 36.95656 Å^3
• 极化表面积: 77.98 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: 1
• Log P: 1.75
• LOG S: -2.43
• 极化表面积: 77.98 Å^2
• 可自由旋转的化学键: 6