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

• ChemBase编号: 530075
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCN(C)C)CC1)NC1CCCCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)NC1CCCCC1)C
• InChI: InChI=1S/C19H33N5O/c1-22(2)14-15-23-13-10-20-18(23)16-8-11-24(12-9-16)19(25)21-17-6-4-3-5-7-17/h10,13,16-17H,3-9,11-12,14-15H2,1-2H3,(H,21,25)
• InChIKey: AEMIOGUGMWVVHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.247611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.873054
• LogD (pH = 7.4): 0.09188071
• Log P: 1.6230823
• 摩尔折射率: 100.9544 cm^3
• 极化性: 38.938538 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: 2.15
• LOG S: -3.57
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5