1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 780734
• 分子式: C18H25N7O3
• 平均质量: 387.4362
• 单一同位素质量: 387.2018877
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CCn1ncnc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCn1ncnc1)nc[nH]2
• InChI: InChI=1S/C18H25N7O3/c1-28-10-16(27)25-7-2-14-17(21-12-20-14)18(25)4-8-23(9-5-18)15(26)3-6-24-13-19-11-22-24/h11-13H,2-10H2,1H3,(H,20,21)
• InChIKey: HORFVQZEFAKVHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 5-(methoxyacetyl)-1'-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• 极化表面积: 109.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.349955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6584013
• LogD (pH = 7.4): -2.2157156
• Log P: -2.203619
• 摩尔折射率: 113.0933 cm^3
• 极化性: 38.358887 Å^3

Provided by Chembridge

• 极化表面积: 109.24 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: -1.43
• LOG S: -2.11