1-(4-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 574123
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(Cc1cc(sc1)C(=O)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1csc(c1)C(=O)C)nc[nH]2
• InChI: InChI=1S/C21H30N4OS/c1-3-4-8-25-9-5-18-20(23-15-22-18)21(25)6-10-24(11-7-21)13-17-12-19(16(2)26)27-14-17/h12,14-15H,3-11,13H2,1-2H3,(H,22,23)
• InChIKey: PNCKPLQQWOXZJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{5-butyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}thiophen-2-yl)ethanone
• 别名: 1-{4-[(5-butyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 12.950669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54232305
• LogD (pH = 7.4): 1.5006864
• Log P: 2.3826869
• 摩尔折射率: 111.6006 cm^3
• 极化性: 42.747555 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.09
• LOG S: -2.79
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6