6-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-N-ethylpyridine-3-carboxamide

• ChemBase编号: 623890
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(c1ncc(C(=O)NCC)cc1)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)c1ccc(cn1)C(=O)NCC)nc[nH]2
• InChI: InChI=1S/C22H32N6O/c1-3-5-11-28-12-8-18-20(26-16-25-18)22(28)9-13-27(14-10-22)19-7-6-17(15-24-19)21(29)23-4-2/h6-7,15-16H,3-5,8-14H2,1-2H3,(H,23,29)(H,25,26)
• InChIKey: GHEHUOBDOKAWOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-N-ethylpyridine-3-carboxamide
• IUPAC传统名: 6-{5-butyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-N-ethylpyridine-3-carboxamide
• 别名: 6-(5-butyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-N-ethylnicotinamide

理论计算性质

JChem

• Acid pKa: 12.946113
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.62720686
• LogD (pH = 7.4): 0.99296904
• Log P: 1.8867146
• 摩尔折射率: 117.0741 cm^3
• 极化性: 43.738796 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.35
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6