5-butyl-1'-(quinolin-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 508335
• 分子式: C24H31N5
• 平均质量: 389.53644
• 单一同位素质量: 389.25794602
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(CC2)Cc1nc2c(cc1)cccc2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1ccc3c(n1)cccc3)nc[nH]2
• InChI: InChI=1S/C24H31N5/c1-2-3-13-29-14-10-22-23(26-18-25-22)24(29)11-15-28(16-12-24)17-20-9-8-19-6-4-5-7-21(19)27-20/h4-9,18H,2-3,10-17H2,1H3,(H,25,26)
• InChIKey: GGXUPCMSRVMYTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-(quinolin-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-butyl-1'-(quinolin-2-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-(quinolin-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.9554205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2081446
• LogD (pH = 7.4): 2.4036086
• Log P: 3.1512845
• 摩尔折射率: 117.707 cm^3
• 极化性: 47.030945 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.53
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5