2-cyclopentyl-2-phenyl-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 600358
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)C(c1ccccc1)C1CCCC1
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C21H29N5O/c27-21(20(19-8-4-5-9-19)18-6-2-1-3-7-18)25-13-10-24(11-14-25)12-15-26-17-22-16-23-26/h1-3,6-7,16-17,19-20H,4-5,8-15H2
• InChIKey: QCZJBDMCULKXDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-2-phenyl-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclopentyl-2-phenyl-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethanone
• 别名: 1-[cyclopentyl(phenyl)acetyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3099821
• LogD (pH = 7.4): 2.2911305
• Log P: 2.34157
• 摩尔折射率: 118.3217 cm^3
• 极化性: 40.983276 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.93
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6