methyl({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})(oxan-2-ylmethyl)amine

• ChemBase编号: 601187
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(CC1OCCCC1)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N1CCCCC1)CC1CCCCO1
• InChI: InChI=1S/C22H32N4O2/c1-17-9-8-13-26-19(16-24(2)15-18-10-4-7-14-28-18)20(23-21(17)26)22(27)25-11-5-3-6-12-25/h8-9,13,18H,3-7,10-12,14-16H2,1-2H3
• InChIKey: WSYSHBTVIAJHNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})(oxan-2-ylmethyl)amine
• IUPAC传统名: methyl({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})(oxan-2-ylmethyl)amine
• 别名: N-methyl-1-[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49698985
• LogD (pH = 7.4): 2.15219
• Log P: 2.5317352
• 摩尔折射率: 112.8953 cm^3
• 极化性: 42.589394 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.5
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5