5-(4-methoxyphenyl)-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}-1,2,4-triazin-3-amine

• ChemBase编号: 371729
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: n1c(nncc1c1ccc(cc1)OC)NCC1CCN(CCc2ccccc2)CC1
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)NCC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H29N5O/c1-30-22-9-7-21(8-10-22)23-18-26-28-24(27-23)25-17-20-12-15-29(16-13-20)14-11-19-5-3-2-4-6-19/h2-10,18,20H,11-17H2,1H3,(H,25,27,28)
• InChIKey: KUAYJOHRNKGFNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenyl)-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-methoxyphenyl)-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}-1,2,4-triazin-3-amine
• 别名: 5-(4-methoxyphenyl)-N-{[1-(2-phenylethyl)-4-piperidinyl]methyl}-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.809081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23361035
• LogD (pH = 7.4): 1.5782812
• Log P: 3.5974753
• 摩尔折射率: 123.5895 cm^3
• 极化性: 47.350563 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 4.61
• LOG S: -4.92
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 7