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

• ChemBase编号: 404413
• 分子式: C16H21ClN4S
• 平均质量: 336.88274
• 单一同位素质量: 336.11754537
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1sc(cc1)Cl)CC2
• Canonical SMILES: Clc1ccc(s1)CN1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C16H21ClN4S/c1-20-7-4-13-15(19-11-18-13)16(20)5-8-21(9-6-16)10-12-2-3-14(17)22-12/h2-3,11H,4-10H2,1H3,(H,18,19)
• InChIKey: JHGOUEOSFWXSIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0908594
• LogD (pH = 7.4): 1.2714068
• Log P: 2.271181
• 摩尔折射率: 91.2889 cm^3
• 极化性: 35.405582 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.18
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 2