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

• ChemBase编号: 524025
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1nccn1c1ccc(cc1)OC)Cc1ccncc1
• InChI: InChI=1S/C24H31N5O/c1-3-28(17-20-10-12-25-13-11-20)22-5-4-15-27(18-22)19-24-26-14-16-29(24)21-6-8-23(30-2)9-7-21/h6-14,16,22H,3-5,15,17-19H2,1-2H3
• InChIKey: HGBTUAUSSWQYHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6891021
• LogD (pH = 7.4): 1.1625657
• Log P: 2.94112
• 摩尔折射率: 130.7739 cm^3
• 极化性: 47.54957 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.54
• LOG S: -2.0
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6