N-[(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 639156
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CCC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C18H30N4O/c1-14(23)19-11-16-6-8-22(9-7-16)13-17-12-20-18(21-17)10-15-4-2-3-5-15/h12,15-16H,2-11,13H2,1H3,(H,19,23)(H,20,21)
• InChIKey: QEVBJYJWQABFHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-4-yl)methyl]acetamide
• 别名: N-[(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.257824
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.65822923
• LogD (pH = 7.4): 0.92126656
• Log P: 1.3488693
• 摩尔折射率: 92.2939 cm^3
• 极化性: 35.961548 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.11
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6