2-methoxy-1-[1'-(piperidin-3-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 399891
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(CC2)C1CNCCC1
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C1CCCNC1)nc[nH]2
• InChI: InChI=1S/C18H29N5O2/c1-25-12-16(24)23-8-4-15-17(21-13-20-15)18(23)5-9-22(10-6-18)14-3-2-7-19-11-14/h13-14,19H,2-12H2,1H3,(H,20,21)
• InChIKey: QMDNCFMQEBPLGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(piperidin-3-yl)-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'-(piperidin-3-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-(methoxyacetyl)-1'-piperidin-3-yl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.351523
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.132489
• LogD (pH = 7.4): -3.448957
• Log P: -0.9822802
• 摩尔折射率: 96.4819 cm^3
• 极化性: 37.53925 Å^3
• 极化表面积: 73.49 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: -0.44
• LOG S: -2.67
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 3