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

• ChemBase编号: 556972
• 分子式: C24H33ClN4O2
• 平均质量: 444.99742
• 单一同位素质量: 444.229204
• SMILES: c1(c(n(nc1)CC)C)CN1CCC(Oc2c(C(=O)N3CCCCC3)ccc(c2)Cl)CC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCC(CC1)Oc1cc(Cl)ccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C24H33ClN4O2/c1-3-29-18(2)19(16-26-29)17-27-13-9-21(10-14-27)31-23-15-20(25)7-8-22(23)24(30)28-11-5-4-6-12-28/h7-8,15-16,21H,3-6,9-14,17H2,1-2H3
• InChIKey: CUULPIPOBHNEBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.99246305
• LogD (pH = 7.4): 2.7309427
• Log P: 3.3034863
• 摩尔折射率: 137.2052 cm^3
• 极化性: 47.807045 Å^3
• 极化表面积: 50.6 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: 3.48
• LOG S: -5.58
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5