1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 377083
• 分子式: C25H29N5O
• 平均质量: 415.53066
• 单一同位素质量: 415.23721057
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H29N5O/c31-25(24-19-30(27-26-24)13-12-20-6-2-1-3-7-20)29-16-14-28(15-17-29)23-11-10-21-8-4-5-9-22(21)18-23/h1-9,19,23H,10-18H2
• InChIKey: OXWWWGVWFXCMCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-[1-(2-phenylethyl)-1,2,3-triazole-4-carbonyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-{[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1848142
• LogD (pH = 7.4): 3.7983437
• Log P: 4.121685
• 摩尔折射率: 134.1843 cm^3
• 极化性: 46.464123 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.97
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5