1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 594320
• 分子式: C25H33N5O
• 平均质量: 419.56242
• 单一同位素质量: 419.2685107
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN1CC(N(CCc2ccccc2)C)CCC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H33N5O/c1-28(14-12-21-7-4-3-5-8-21)24-9-6-13-29(18-24)16-22-10-11-25(31-2)23(15-22)17-30-20-26-19-27-30/h3-5,7-8,10-11,15,19-20,24H,6,9,12-14,16-18H2,1-2H3
• InChIKey: QYTIMSSIPCVTID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: 1-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• 别名: 1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-N-methyl-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.095817864
• LogD (pH = 7.4): 1.4575752
• Log P: 3.7201283
• 摩尔折射率: 138.3519 cm^3
• 极化性: 48.555225 Å^3
• 极化表面积: 46.42 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: 6
• 质子供体: 0
• Log P: 4.25
• LOG S: -2.9
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8