1-(4-{1-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}butan-2-yl)-4-methylpiperazine

• ChemBase编号: 628219
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1(c(ncn1)CCC(N1CCN(CC1)C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1ncnc1CCC(N1CCN(CC1)C)C
• InChI: InChI=1S/C19H29N5O/c1-16(23-11-9-22(2)10-12-23)7-8-19-20-15-21-24(19)14-17-5-4-6-18(13-17)25-3/h4-6,13,15-16H,7-12,14H2,1-3H3
• InChIKey: DPDSGBWLVDKPHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}butan-2-yl)-4-methylpiperazine
• IUPAC传统名: 1-(4-{2-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl}butan-2-yl)-4-methylpiperazine
• 别名: 1-{3-[1-(3-methoxybenzyl)-1H-1,2,4-triazol-5-yl]-1-methylpropyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8142648
• LogD (pH = 7.4): 0.9337309
• Log P: 2.0853198
• 摩尔折射率: 113.0043 cm^3
• 极化性: 38.944733 Å^3
• 极化表面积: 46.42 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: 0
• Log P: 1.13
• LOG S: -1.66
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7