2-[6-chloro-3-(piperidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 780827
• 分子式: C23H25ClN4O
• 平均质量: 408.9238
• 单一同位素质量: 408.17168912
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CCCCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc2n(c1)c(CN1CCCCC1)c(n2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H25ClN4O/c24-19-8-9-21-25-22(20(28(21)15-19)16-26-11-4-1-5-12-26)23(29)27-13-10-17-6-2-3-7-18(17)14-27/h2-3,6-9,15H,1,4-5,10-14,16H2
• InChIKey: CLQCCHOECIWHMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-chloro-3-(piperidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[6-chloro-3-(piperidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[6-chloro-3-(1-piperidinylmethyl)imidazo[1,2-a]pyridin-2-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9103965
• LogD (pH = 7.4): 3.3445728
• Log P: 3.5235624
• 摩尔折射率: 117.7254 cm^3
• 极化性: 44.22841 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.23
• LOG S: -4.27
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3