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

• ChemBase编号: 590548
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: n1c(onc1C)c1cnc(N2CC(c3n(ccn3)CCN(C)C)CCC2)cc1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1ccc(cn1)c1onc(n1)C)C
• InChI: InChI=1S/C20H27N7O/c1-15-23-20(28-24-15)16-6-7-18(22-13-16)27-9-4-5-17(14-27)19-21-8-10-26(19)12-11-25(2)3/h6-8,10,13,17H,4-5,9,11-12,14H2,1-3H3
• InChIKey: PNLSTKZGDCOMQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.330113
• LogD (pH = 7.4): 1.0102985
• Log P: 2.6045077
• 摩尔折射率: 120.9388 cm^3
• 极化性: 41.343643 Å^3
• 极化表面积: 76.11 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: 6
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.37
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 6