N-(3-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)-4-methylbenzamide

• ChemBase编号: 753060
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)CCNC(=O)c2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C23H30N4O2/c1-17-4-8-19(9-5-17)23(29)25-11-10-21(28)26-13-2-3-20(16-26)22-24-12-14-27(22)15-18-6-7-18/h4-5,8-9,12,14,18,20H,2-3,6-7,10-11,13,15-16H2,1H3,(H,25,29)
• InChIKey: NQCLTXDINAWEIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)-4-methylbenzamide
• IUPAC传统名: N-(3-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)-4-methylbenzamide
• 别名: N-(3-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)-4-methylbenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.237201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6842072
• LogD (pH = 7.4): 2.3220632
• Log P: 2.3508468
• 摩尔折射率: 113.3503 cm^3
• 极化性: 43.102848 Å^3
• 极化表面积: 67.23 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: 2.23
• LOG S: -3.98
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7