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

• ChemBase编号: 409079
• 分子式: C18H23ClN4OS
• 平均质量: 378.91942
• 单一同位素质量: 378.12811006
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1sc(cc1)Cl)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(s1)Cl)nc[nH]2
• InChI: InChI=1S/C18H23ClN4OS/c1-2-8-23-9-5-13-16(21-12-20-13)18(23)6-10-22(11-7-18)17(24)14-3-4-15(19)25-14/h3-4,12H,2,5-11H2,1H3,(H,20,21)
• InChIKey: JDRPHPGRCAJLBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31890234
• LogD (pH = 7.4): 1.8552191
• Log P: 2.507107
• 摩尔折射率: 100.8906 cm^3
• 极化性: 38.6093 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.38
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3