3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 612432
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)CCC(=O)NCC1CCCO1
• InChI: InChI=1S/C21H36N4O2/c1-2-3-6-20-22-14-18(24-20)16-25-11-9-17(10-12-25)7-8-21(26)23-15-19-5-4-13-27-19/h14,17,19H,2-13,15-16H2,1H3,(H,22,24)(H,23,26)
• InChIKey: HHUUGSKPZUWMHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.285081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16847794
• LogD (pH = 7.4): 1.4845718
• Log P: 2.1319857
• 摩尔折射率: 107.8345 cm^3
• 极化性: 42.180023 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.91
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8