N-[(4-methylphenyl)methyl]-3-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}propanamide

• ChemBase编号: 515271
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(n(ccn1)C(C)C)C1CN(CCC(=O)NCc2ccc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(cc1)C)CCN1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C22H32N4O/c1-17(2)26-14-11-23-22(26)20-5-4-12-25(16-20)13-10-21(27)24-15-19-8-6-18(3)7-9-19/h6-9,11,14,17,20H,4-5,10,12-13,15-16H2,1-3H3,(H,24,27)
• InChIKey: ZHGMHTKCKBHBML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methylphenyl)methyl]-3-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}propanamide
• IUPAC传统名: 3-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
• 别名: 3-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-N-(4-methylbenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.574418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5716886
• LogD (pH = 7.4): 1.4419446
• Log P: 2.987057
• 摩尔折射率: 110.2466 cm^3
• 极化性: 42.450382 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.18
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7