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

• ChemBase编号: 786421
• 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(Cc1c3c(ncc1)cccc3)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1ccnc3c1cccc3)nc[nH]2
• InChI: InChI=1S/C23H29N5/c1-2-12-28-13-8-21-22(26-17-25-21)23(28)9-14-27(15-10-23)16-18-7-11-24-20-6-4-3-5-19(18)20/h3-7,11,17H,2,8-10,12-16H2,1H3,(H,25,26)
• InChIKey: XUGJVSXYCBGXKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-1'-(quinolin-4-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-propyl-1'-(quinolin-4-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-propyl-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): -1.169626
• LogD (pH = 7.4): 1.5494827
• Log P: 2.625244
• 摩尔折射率: 113.6282 cm^3
• 极化性: 45.18393 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