N,N-dimethyl-5-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 588727
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(nc(no1)C)C1N(Cc2cnc(N(C)C)cc2)CCCC1
• Canonical SMILES: Cc1noc(n1)C1CCCCN1Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C16H23N5O/c1-12-18-16(22-19-12)14-6-4-5-9-21(14)11-13-7-8-15(17-10-13)20(2)3/h7-8,10,14H,4-6,9,11H2,1-3H3
• InChIKey: BTSGHAKXYLYOFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}pyridin-2-amine
• 别名: N,N-dimethyl-5-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4773136
• LogD (pH = 7.4): 2.6272697
• Log P: 2.6948807
• 摩尔折射率: 88.2533 cm^3
• 极化性: 32.562996 Å^3
• 极化表面积: 58.29 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: 0
• Log P: 1.16
• LOG S: -1.38
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4