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

• ChemBase编号: 835306
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN1CC(Nc2ccccc2)CCC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-28-22-10-9-18(12-19(22)14-27-17-23-16-24-27)13-26-11-5-8-21(15-26)25-20-6-3-2-4-7-20/h2-4,6-7,9-10,12,16-17,21,25H,5,8,11,13-15H2,1H3
• InChIKey: VLRCFPWRZFVFID-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-phenylpiperidin-3-amine
• IUPAC传统名: 1-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-N-phenylpiperidin-3-amine
• 别名: 1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-N-phenyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.023535434
• LogD (pH = 7.4): 1.7594322
• Log P: 2.9628484
• 摩尔折射率: 125.248 cm^3
• 极化性: 42.70936 Å^3
• 极化表面积: 55.21 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: 3.47
• LOG S: -4.09
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 6