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

• ChemBase编号: 824902
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(CC2)Cc1nc2c(cc1)cccc2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1ccc3c(n1)cccc3)nc[nH]2
• InChI: InChI=1S/C23H29N5/c1-2-12-28-13-9-21-22(25-17-24-21)23(28)10-14-27(15-11-23)16-19-8-7-18-5-3-4-6-20(18)26-19/h3-8,17H,2,9-16H2,1H3,(H,24,25)
• InChIKey: CZZNQVIQJIXFEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-1'-(quinolin-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-propyl-1'-(quinolin-2-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-propyl-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): -0.6786601
• LogD (pH = 7.4): 1.9444048
• Log P: 2.7067158
• 摩尔折射率: 113.106 cm^3
• 极化性: 45.18434 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.97
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4