6-chloro-N,N-dimethyl-3-{[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 353763
• 分子式: C21H30ClN5O2
• 平均质量: 419.9482
• 单一同位素质量: 419.20880291
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CCC(CN2CCOCC2)CC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CCC(CC1)CN1CCOCC1)cc(cc2)Cl)C
• InChI: InChI=1S/C21H30ClN5O2/c1-24(2)21(28)20-18(27-14-17(22)3-4-19(27)23-20)15-25-7-5-16(6-8-25)13-26-9-11-29-12-10-26/h3-4,14,16H,5-13,15H2,1-2H3
• InChIKey: LJQHUSYTBSKISA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-{[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethyl-3-{[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N,N-dimethyl-3-{[4-(4-morpholinylmethyl)-1-piperidinyl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8426628
• LogD (pH = 7.4): 0.21571444
• Log P: 1.1777412
• 摩尔折射率: 117.0048 cm^3
• 极化性: 44.247284 Å^3
• 极化表面积: 53.32 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: 6
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.28
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5