1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(3-hydroxypiperidin-1-yl)ethan-1-one

• ChemBase编号: 575643
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)CN1CC(O)CCC1)CC2
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H31N5O3/c27-16-2-1-8-24(12-16)13-18(28)25-10-6-21(7-11-25)19-17(22-14-23-19)5-9-26(21)20(29)15-3-4-15/h14-16,27H,1-13H2,(H,22,23)
• InChIKey: RXZJFZLPVJQWQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(3-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(3-hydroxypiperidin-1-yl)ethanone
• 别名: 1-{2-[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-2-oxoethyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 12.348714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.697115
• LogD (pH = 7.4): -1.6108907
• Log P: -1.2356682
• 摩尔折射率: 108.6958 cm^3
• 极化性: 41.974567 Å^3
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.22
• LOG S: -3.25
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 3