4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidine

• ChemBase编号: 525542
• 分子式: C24H33ClN4O2
• 平均质量: 444.99742
• 单一同位素质量: 444.229204
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(CC1)C(CCn1nccc1)C
• Canonical SMILES: Clc1ccc(c(c1)OC1CCN(CC1)C(CCn1cccn1)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C24H33ClN4O2/c1-19(8-17-29-14-5-11-26-29)27-15-9-21(10-16-27)31-23-18-20(25)6-7-22(23)24(30)28-12-3-2-4-13-28/h5-7,11,14,18-19,21H,2-4,8-10,12-13,15-17H2,1H3
• InChIKey: PRHAQUOAPVYFPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidine
• IUPAC传统名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[4-(pyrazol-1-yl)butan-2-yl]piperidine
• 别名: 4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-[1-methyl-3-(1H-pyrazol-1-yl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06686385
• LogD (pH = 7.4): 1.6269532
• Log P: 3.3008995
• 摩尔折射率: 136.0675 cm^3
• 极化性: 47.888943 Å^3
• 极化表面积: 50.6 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: 3.62
• LOG S: -4.9
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7