4-[2-(piperidine-1-carbonyl)phenoxy]-1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidine

• ChemBase编号: 457321
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(c1c(OC2CCN(CC2)CCn2cnnc2)cccc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)CCn1cnnc1)N1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c27-21(26-10-4-1-5-11-26)19-6-2-3-7-20(19)28-18-8-12-24(13-9-18)14-15-25-16-22-23-17-25/h2-3,6-7,16-18H,1,4-5,8-15H2
• InChIKey: ZCRZSXYFSSVINT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(piperidine-1-carbonyl)phenoxy]-1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidine
• IUPAC传统名: 4-[2-(piperidine-1-carbonyl)phenoxy]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine
• 别名: 4-[2-(piperidin-1-ylcarbonyl)phenoxy]-1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6480942
• LogD (pH = 7.4): 0.12517506
• Log P: 0.9372145
• 摩尔折射率: 111.1428 cm^3
• 极化性: 41.46085 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 1.32
• LOG S: -3.12
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6