4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(cyclohex-3-en-1-ylmethyl)piperidine

• ChemBase编号: 494663
• 分子式: C24H33ClN2O2
• 平均质量: 416.98402
• 单一同位素质量: 416.22305599
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(CC2CC=CCC2)CC1
• Canonical SMILES: Clc1ccc(c(c1)OC1CCN(CC1)CC1CCC=CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C24H33ClN2O2/c25-20-9-10-22(24(28)27-13-5-2-6-14-27)23(17-20)29-21-11-15-26(16-12-21)18-19-7-3-1-4-8-19/h1,3,9-10,17,19,21H,2,4-8,11-16,18H2
• InChIKey: AHEUGBSLUAVODE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(cyclohex-3-en-1-ylmethyl)piperidine
• IUPAC传统名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(cyclohex-3-en-1-ylmethyl)piperidine
• 别名: 4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-(3-cyclohexen-1-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.935359
• LogD (pH = 7.4): 2.1267834
• Log P: 4.3471456
• 摩尔折射率: 120.6525 cm^3
• 极化性: 46.112293 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.83
• LOG S: -5.35
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5