methyl 2-({5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)piperidine-1-carboxylate

• ChemBase编号: 580374
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)C1N(C(=O)OC)CCCC1)CC2
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C19H29N5O3/c1-22-10-6-14-16(21-13-20-14)19(22)7-11-23(12-8-19)17(25)15-5-3-4-9-24(15)18(26)27-2/h13,15H,3-12H2,1-2H3,(H,20,21)
• InChIKey: GLUSUDKKILKKFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)piperidine-1-carboxylate
• IUPAC传统名: methyl 2-({5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)piperidine-1-carboxylate
• 别名: methyl 2-[(5-methyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8665181
• LogD (pH = 7.4): -0.4604973
• Log P: -0.10931339
• 摩尔折射率: 101.304 cm^3
• 极化性: 39.02069 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.32
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 2