N-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpiperidin-3-amine

• ChemBase编号: 839928
• 分子式: C23H34N4
• 平均质量: 366.54286
• 单一同位素质量: 366.27834711
• SMILES: n1c(c[nH]c1CCCC)CN(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C23H34N4/c1-3-4-11-23-24-15-20(25-23)16-26(2)21-10-7-12-27(17-21)22-13-18-8-5-6-9-19(18)14-22/h5-6,8-9,15,21-22H,3-4,7,10-14,16-17H2,1-2H3,(H,24,25)
• InChIKey: BHPGGHYAAXHTDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpiperidin-3-amine
• IUPAC传统名: N-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(2,3-dihydro-1H-inden-2-yl)-N-methylpiperidin-3-amine
• 别名: N-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 13.28674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07884978
• LogD (pH = 7.4): 1.9326224
• Log P: 4.1873813
• 摩尔折射率: 112.8806 cm^3
• 极化性: 43.915752 Å^3
• 极化表面积: 35.16 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: 4.44
• LOG S: -4.18
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5