1'-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 531561
• 分子式: C19H29ClN6
• 平均质量: 376.92676
• 单一同位素质量: 376.21422264
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C19H29ClN6/c1-3-4-5-16-23-15(18(20)24-16)12-26-10-7-19(8-11-26)17-14(21-13-22-17)6-9-25(19)2/h13H,3-12H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: NKUHGHYUQDHOOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 10.32002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9534436
• LogD (pH = 7.4): 0.7341157
• Log P: 1.5830541
• 摩尔折射率: 105.9424 cm^3
• 极化性: 40.82751 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -2.51
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5