4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(2-phenylethyl)piperidine

• ChemBase编号: 530287
• 分子式: C25H31ClN2O2
• 平均质量: 426.97884
• 单一同位素质量: 426.20740592
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1OC1CCN(CC1)CCc1ccccc1)Cl)N1CCCCC1
• InChI: InChI=1S/C25H31ClN2O2/c26-21-9-10-23(25(29)28-14-5-2-6-15-28)24(19-21)30-22-12-17-27(18-13-22)16-11-20-7-3-1-4-8-20/h1,3-4,7-10,19,22H,2,5-6,11-18H2
• InChIKey: FVRJIEHPLCJDLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(2-phenylethyl)piperidine
• IUPAC传统名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(2-phenylethyl)piperidine
• 别名: 4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5580996
• LogD (pH = 7.4): 3.2525535
• Log P: 4.6079183
• 摩尔折射率: 123.1585 cm^3
• 极化性: 47.3923 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.76
• LOG S: -5.58
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6