5-cyclopropanecarbonyl-1'-(2-phenylethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 631041
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)CCc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)CCc1ccccc1)nc[nH]2)C1CC1
• InChI: InChI=1S/C22H28N4O/c27-21(18-6-7-18)26-13-9-19-20(24-16-23-19)22(26)10-14-25(15-11-22)12-8-17-4-2-1-3-5-17/h1-5,16,18H,6-15H2,(H,23,24)
• InChIKey: HPPBRKZFVWRZKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.350098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.427365
• LogD (pH = 7.4): 0.46969324
• Log P: 1.8836107
• 摩尔折射率: 106.8597 cm^3
• 极化性: 41.145813 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.48
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4