4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(4,5-dimethylfuran-2-yl)methyl]piperidine

• ChemBase编号: 714682
• 分子式: C24H31ClN2O3
• 平均质量: 430.96754
• 单一同位素质量: 430.20232054
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(Cc2oc(c(c2)C)C)CC1
• Canonical SMILES: Clc1ccc(c(c1)OC1CCN(CC1)Cc1oc(c(c1)C)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C24H31ClN2O3/c1-17-14-21(29-18(17)2)16-26-12-8-20(9-13-26)30-23-15-19(25)6-7-22(23)24(28)27-10-4-3-5-11-27/h6-7,14-15,20H,3-5,8-13,16H2,1-2H3
• InChIKey: PXHHNSWANMWQIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(4,5-dimethylfuran-2-yl)methyl]piperidine
• IUPAC传统名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(4,5-dimethylfuran-2-yl)methyl]piperidine
• 别名: 4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-[(4,5-dimethyl-2-furyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6053386
• LogD (pH = 7.4): 3.3716595
• Log P: 4.0924864
• 摩尔折射率: 120.9853 cm^3
• 极化性: 46.028988 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 4.75
• LOG S: -5.6
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5