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

• ChemBase编号: 371684
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(n(ccn1)CC)CNC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1nccn1CC
• InChI: InChI=1S/C19H28N4O/c1-3-23-11-9-20-19(23)13-21-17-7-5-10-22(15-17)14-16-6-4-8-18(12-16)24-2/h4,6,8-9,11-12,17,21H,3,5,7,10,13-15H2,1-2H3
• InChIKey: VYAUOXHZZGJHIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperidin-3-amine
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperidin-3-amine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(3-methoxybenzyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72381127
• LogD (pH = 7.4): 1.2717667
• Log P: 2.117786
• 摩尔折射率: 97.5392 cm^3
• 极化性: 38.076714 Å^3
• 极化表面积: 42.32 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -1.99
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 5