1'-{[3-(cyclopentyloxy)phenyl]methyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 795396
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(CC2)Cc1cc(OC2CCCC2)ccc1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1cccc(c1)OC1CCCC1)nc[nH]2
• InChI: InChI=1S/C23H32N4O/c1-26-12-9-21-22(25-17-24-21)23(26)10-13-27(14-11-23)16-18-5-4-8-20(15-18)28-19-6-2-3-7-19/h4-5,8,15,17,19H,2-3,6-7,9-14,16H2,1H3,(H,24,25)
• InChIKey: BFOLBJRCUYYKTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[3-(cyclopentyloxy)phenyl]methyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-{[3-(cyclopentyloxy)phenyl]methyl}-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[3-(cyclopentyloxy)benzyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2541915
• LogD (pH = 7.4): 1.5874096
• Log P: 2.7852895
• 摩尔折射率: 113.3107 cm^3
• 极化性: 43.987144 Å^3
• 极化表面积: 44.39 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: 2.88
• LOG S: -3.43
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4