N-(2-chlorophenyl)-4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carboxamide

• ChemBase编号: 700978
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCN(C)C)CC1)Nc1c(Cl)cccc1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)Nc1ccccc1Cl)C
• InChI: InChI=1S/C19H26ClN5O/c1-23(2)13-14-24-12-9-21-18(24)15-7-10-25(11-8-15)19(26)22-17-6-4-3-5-16(17)20/h3-6,9,12,15H,7-8,10-11,13-14H2,1-2H3,(H,22,26)
• InChIKey: CSWPKMRUILMCLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chlorophenyl)-4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carboxamide
• IUPAC传统名: N-(2-chlorophenyl)-4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carboxamide
• 别名: N-(2-chlorophenyl)-4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.070002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.050708
• LogD (pH = 7.4): 0.9142204
• Log P: 2.445425
• 摩尔折射率: 106.3034 cm^3
• 极化性: 40.08503 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: 1.71
• LOG S: -3.4
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5