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

• ChemBase编号: 850522
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(c1c(C(=O)N)cccn1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)c1ncccc1C(=O)N)nc[nH]2
• InChI: InChI=1S/C19H24N6O3/c1-28-11-15(26)25-8-4-14-16(23-12-22-14)19(25)5-9-24(10-6-19)18-13(17(20)27)3-2-7-21-18/h2-3,7,12H,4-6,8-11H2,1H3,(H2,20,27)(H,22,23)
• InChIKey: AOHAUXODAWQEEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.332931
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.568923
• LogD (pH = 7.4): -0.9792605
• Log P: -0.9648957
• 摩尔折射率: 104.2798 cm^3
• 极化性: 38.738083 Å^3
• 极化表面积: 117.44 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: 2
• Log P: -0.64
• LOG S: -2.77
• 极化表面积: 117.44 Å^2
• 可自由旋转的化学键: 4