N-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 637843
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: n1c(c[nH]c1CC1CCCC1)CN(C1CCN(CC1)C)Cc1cnccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1c[nH]c(n1)CC1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C22H33N5/c1-26-11-8-21(9-12-26)27(16-19-7-4-10-23-14-19)17-20-15-24-22(25-20)13-18-5-2-3-6-18/h4,7,10,14-15,18,21H,2-3,5-6,8-9,11-13,16-17H2,1H3,(H,24,25)
• InChIKey: XZGVXNKRWMFYAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: N-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-methyl-N-(3-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 13.258993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7937535
• LogD (pH = 7.4): 0.6990756
• Log P: 2.391851
• 摩尔折射率: 110.5571 cm^3
• 极化性: 43.150593 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -1.61
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7