2-methoxy-1-{1'-[2-(piperidin-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase编号: 845089
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CN1CCCCC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CN1CCCCC1)nc[nH]2
• InChI: InChI=1S/C20H31N5O3/c1-28-14-18(27)25-10-5-16-19(22-15-21-16)20(25)6-11-24(12-7-20)17(26)13-23-8-3-2-4-9-23/h15H,2-14H2,1H3,(H,21,22)
• InChIKey: SFPDSFGETMWGQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[2-(piperidin-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{1'-[2-(piperidin-1-yl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-(methoxyacetyl)-1'-(piperidin-1-ylacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.977155
• LogD (pH = 7.4): -1.778483
• Log P: -1.1146823
• 摩尔折射率: 106.3885 cm^3
• 极化性: 40.92944 Å^3
• 极化表面积: 81.77 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: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.54
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4