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

• ChemBase编号: 584135
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1c(nncc1c1ccc(cc1)OC)NCC1(N2CCCCC2)CCCC1
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C21H29N5O/c1-27-18-9-7-17(8-10-18)19-15-23-25-20(24-19)22-16-21(11-3-4-12-21)26-13-5-2-6-14-26/h7-10,15H,2-6,11-14,16H2,1H3,(H,22,24,25)
• InChIKey: WUJXOFIBTBGWDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.337234
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14072523
• LogD (pH = 7.4): 1.1443889
• Log P: 3.2444153
• 摩尔折射率: 110.4167 cm^3
• 极化性: 42.605762 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.8
• LOG S: -4.22
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5