1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(thiophen-2-yl)propan-1-one

• ChemBase编号: 407852
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)CCc1sccc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)CCc1cccs1)nc[nH]2
• InChI: InChI=1S/C19H26N4OS/c1-2-23-10-7-16-18(21-14-20-16)19(23)8-11-22(12-9-19)17(24)6-5-15-4-3-13-25-15/h3-4,13-14H,2,5-12H2,1H3,(H,20,21)
• InChIKey: HEAWJXNSBRDUBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.35041994
• LogD (pH = 7.4): 1.1387413
• Log P: 1.639278
• 摩尔折射率: 101.2083 cm^3
• 极化性: 38.685535 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.8
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4