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

• ChemBase编号: 625333
• 分子式: C22H37N5O2
• 平均质量: 403.56148
• 单一同位素质量: 403.29472545
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(CC2)CC1CCN(CC1)C(C)C
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)CC1CCN(CC1)C(C)C)nc[nH]2
• InChI: InChI=1S/C22H37N5O2/c1-17(2)26-9-4-18(5-10-26)14-25-12-7-22(8-13-25)21-19(23-16-24-21)6-11-27(22)20(28)15-29-3/h16-18H,4-15H2,1-3H3,(H,23,24)
• InChIKey: FGGBJPQPIRBZKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.351548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.5852613
• LogD (pH = 7.4): -3.6762822
• Log P: 0.17734854
• 摩尔折射率: 115.9828 cm^3
• 极化性: 44.896454 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.18
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 5