N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 437550
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(CC2)CCOC)cn2c(ncc2)cc1
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccc2n(c1)ccn2)CC1CCCO1
• InChI: InChI=1S/C22H32N4O3/c1-28-14-12-24-9-6-18(7-10-24)15-26(17-20-3-2-13-29-20)22(27)19-4-5-21-23-8-11-25(21)16-19/h4-5,8,11,16,18,20H,2-3,6-7,9-10,12-15,17H2,1H3
• InChIKey: HIFCJNUVPWHQAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8164656
• LogD (pH = 7.4): -0.54888403
• Log P: 0.91656226
• 摩尔折射率: 114.3755 cm^3
• 极化性: 43.364483 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.63
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 8