1'-[(5-methylthiophen-2-yl)methyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 497725
• 分子式: C19H28N4S
• 平均质量: 344.51742
• 单一同位素质量: 344.20346792
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(Cc1sc(cc1)C)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1ccc(s1)C)nc[nH]2
• InChI: InChI=1S/C19H28N4S/c1-3-9-23-10-6-17-18(21-14-20-17)19(23)7-11-22(12-8-19)13-16-5-4-15(2)24-16/h4-5,14H,3,6-13H2,1-2H3,(H,20,21)
• InChIKey: CQDRVEVFOIELEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9059934
• LogD (pH = 7.4): 1.2177565
• Log P: 3.0263314
• 摩尔折射率: 101.6531 cm^3
• 极化性: 38.917915 Å^3
• 极化表面积: 35.16 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: 2.67
• LOG S: -2.98
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4