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

• ChemBase编号: 328495
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: c1(C2CN(C(=O)Nc3cc(Cl)ccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Nc1cccc(c1)Cl)C
• InChI: InChI=1S/C19H26ClN5O/c1-23(2)11-12-24-10-8-21-18(24)15-5-4-9-25(14-15)19(26)22-17-7-3-6-16(20)13-17/h3,6-8,10,13,15H,4-5,9,11-12,14H2,1-2H3,(H,22,26)
• InChIKey: QAAOOUABFPFSGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.093334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8834435
• LogD (pH = 7.4): 1.072024
• Log P: 2.6013324
• 摩尔折射率: 106.1494 cm^3
• 极化性: 40.072277 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: 2.28
• LOG S: -3.89
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5