1'-(2-ethylpyridine-4-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 588628
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1cc(ncc1)CC)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1ccnc(c1)CC)nc[nH]2
• InChI: InChI=1S/C21H29N5O/c1-3-10-26-11-6-18-19(24-15-23-18)21(26)7-12-25(13-8-21)20(27)16-5-9-22-17(4-2)14-16/h5,9,14-15H,3-4,6-8,10-13H2,1-2H3,(H,23,24)
• InChIKey: DPCFVWJCPFTJJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2-ethylpyridine-4-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(2-ethylpyridine-4-carbonyl)-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(2-ethylisonicotinoyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8106228
• LogD (pH = 7.4): 0.7436323
• Log P: 1.4384186
• 摩尔折射率: 107.0975 cm^3
• 极化性: 40.679676 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.08
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4