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

• ChemBase编号: 428300
• 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(Cc1c3c(ncc1)cccc3)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1ccnc3c1cccc3)nc[nH]2
• InChI: InChI=1S/C24H31N5/c1-2-3-13-29-14-9-22-23(27-18-26-22)24(29)10-15-28(16-11-24)17-19-8-12-25-21-7-5-4-6-20(19)21/h4-8,12,18H,2-3,9-11,13-17H2,1H3,(H,26,27)
• InChIKey: RBNONCXIPVOPKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6994478
• LogD (pH = 7.4): 2.0028512
• Log P: 3.0698128
• 摩尔折射率: 118.2292 cm^3
• 极化性: 47.030533 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