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

• ChemBase编号: 521025
• 分子式: C21H25ClN4O
• 平均质量: 384.9024
• 单一同位素质量: 384.17168912
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1ccc(cc1)Cl)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H25ClN4O/c22-17-5-1-15(2-6-17)13-25-11-8-21(9-12-25)19-18(23-14-24-19)7-10-26(21)20(27)16-3-4-16/h1-2,5-6,14,16H,3-4,7-13H2,(H,23,24)
• InChIKey: GGOXMWSGQIVLEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22554055
• LogD (pH = 7.4): 1.7024217
• Log P: 2.1989942
• 摩尔折射率: 106.9095 cm^3
• 极化性: 41.241516 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.69
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3