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

• ChemBase编号: 389421
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1nc([nH]c1)CCCC)CC2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)CC
• InChI: InChI=1S/C21H32N6O/c1-3-5-6-18-22-13-16(25-18)14-26-11-8-21(9-12-26)20-17(23-15-24-20)7-10-27(21)19(28)4-2/h13,15H,3-12,14H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: TZYKCPHZXJGQON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.302435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7386367
• LogD (pH = 7.4): 0.94981074
• Log P: 1.191429
• 摩尔折射率: 110.0346 cm^3
• 极化性: 42.368286 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.47
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6