1'-(4-chlorophenyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 580815
• 分子式: C16H19ClN4
• 平均质量: 302.80186
• 单一同位素质量: 302.12982431
• SMILES: c12C3(NCCc2[nH]cn1)CCN(c1ccc(cc1)Cl)CC3
• Canonical SMILES: Clc1ccc(cc1)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C16H19ClN4/c17-12-1-3-13(4-2-12)21-9-6-16(7-10-21)15-14(5-8-20-16)18-11-19-15/h1-4,11,20H,5-10H2,(H,18,19)
• InChIKey: OTVBOHXRDFMUKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(4-chlorophenyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(4-chlorophenyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(4-chlorophenyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.960203
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.40123343
• LogD (pH = 7.4): 1.1575265
• Log P: 1.9759028
• 摩尔折射率: 85.8303 cm^3
• 极化性: 32.605156 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.21
• LOG S: -2.29
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 1