1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 432332
• 分子式: C21H33N5
• 平均质量: 355.52022
• 单一同位素质量: 355.27359608
• SMILES: n1c(c[nH]c1CCCC)CN1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)N(CCc1ccccn1)C
• InChI: InChI=1S/C21H33N5/c1-3-4-10-21-23-15-19(24-21)16-26-13-7-9-20(17-26)25(2)14-11-18-8-5-6-12-22-18/h5-6,8,12,15,20H,3-4,7,9-11,13-14,16-17H2,1-2H3,(H,23,24)
• InChIKey: YKDPVVAAJNFKEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• 别名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 13.28667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.423248
• LogD (pH = 7.4): 1.0421058
• Log P: 2.8998768
• 摩尔折射率: 107.1661 cm^3
• 极化性: 41.966087 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.25
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7