N,8-dimethyl-N-(2-phenylethyl)-3-[(3-propoxypiperidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 836639
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CC(OCCC)CCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CCCOC1CCCN(C1)Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C27H36N4O2/c1-4-18-33-23-13-9-15-30(19-23)20-24-25(28-26-21(2)10-8-16-31(24)26)27(32)29(3)17-14-22-11-6-5-7-12-22/h5-8,10-12,16,23H,4,9,13-15,17-20H2,1-3H3
• InChIKey: ZZIPWDVOBHCPBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-N-(2-phenylethyl)-3-[(3-propoxypiperidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,8-dimethyl-N-(2-phenylethyl)-3-[(3-propoxypiperidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N,8-dimethyl-N-(2-phenylethyl)-3-[(3-propoxy-1-piperidinyl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0552866
• LogD (pH = 7.4): 3.7253926
• Log P: 4.1292653
• 摩尔折射率: 134.7925 cm^3
• 极化性: 51.07563 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.06
• LOG S: -5.11
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7