3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-N-(3,4-dimethylphenyl)piperidine-1-carboxamide

• ChemBase编号: 586205
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H28N4O/c1-15-5-8-19(12-16(15)2)23-21(26)25-10-3-4-18(14-25)20-22-9-11-24(20)13-17-6-7-17/h5,8-9,11-12,17-18H,3-4,6-7,10,13-14H2,1-2H3,(H,23,26)
• InChIKey: ZJLFONAZXVMZBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-N-(3,4-dimethylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-N-(3,4-dimethylphenyl)piperidine-1-carboxamide
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-N-(3,4-dimethylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.799558
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.119433
• LogD (pH = 7.4): 3.7572806
• Log P: 3.7860632
• 摩尔折射率: 105.3499 cm^3
• 极化性: 39.4721 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.26
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4