3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 400297
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(C2CN(C(=O)Nc3ccccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C19H27N5O/c1-22(2)13-14-23-12-10-20-18(23)16-7-6-11-24(15-16)19(25)21-17-8-4-3-5-9-17/h3-5,8-10,12,16H,6-7,11,13-15H2,1-2H3,(H,21,25)
• InChIKey: IIWKSDXMSPGMHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}-N-phenylpiperidine-1-carboxamide
• 别名: 3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-phenyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.420542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4874883
• LogD (pH = 7.4): 0.4679795
• Log P: 1.9972878
• 摩尔折射率: 101.3446 cm^3
• 极化性: 38.19943 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.76
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5