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

• ChemBase编号: 589060
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CC1N(C)CCCC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CC1CCCCN1C)nc[nH]2
• InChI: InChI=1S/C21H33N5O3/c1-24-9-4-3-5-16(24)13-18(27)25-11-7-21(8-12-25)20-17(22-15-23-20)6-10-26(21)19(28)14-29-2/h15-16H,3-14H2,1-2H3,(H,22,23)
• InChIKey: MRKUPQZYVZDUFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.35037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.6071467
• LogD (pH = 7.4): -2.7545938
• Log P: -0.81790257
• 摩尔折射率: 110.7581 cm^3
• 极化性: 42.764744 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: 0.34
• LOG S: -3.74
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4