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

• ChemBase编号: 466614
• 分子式: C24H31N5
• 平均质量: 389.53644
• 单一同位素质量: 389.25794602
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1nccn1c1cccc(c1)C)Cc1ccncc1
• InChI: InChI=1S/C24H31N5/c1-3-28(17-21-9-11-25-12-10-21)23-8-5-14-27(18-23)19-24-26-13-15-29(24)22-7-4-6-20(2)16-22/h4,6-7,9-13,15-16,23H,3,5,8,14,17-19H2,1-2H3
• InChIKey: SHOAWGLKHUGSAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.019486802
• LogD (pH = 7.4): 1.8314848
• Log P: 3.6122127
• 摩尔折射率: 129.3519 cm^3
• 极化性: 46.830315 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 4.0
• LOG S: -2.69
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6