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

• ChemBase编号: 782279
• 分子式: C21H31ClN2O3
• 平均质量: 394.93544
• 单一同位素质量: 394.20232054
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(CC1)C(COC)C
• Canonical SMILES: COCC(N1CCC(CC1)Oc1cc(Cl)ccc1C(=O)N1CCCCC1)C
• InChI: InChI=1S/C21H31ClN2O3/c1-16(15-26-2)23-12-8-18(9-13-23)27-20-14-17(22)6-7-19(20)21(25)24-10-4-3-5-11-24/h6-7,14,16,18H,3-5,8-13,15H2,1-2H3
• InChIKey: LCXDPHICLCUTER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.015394789
• LogD (pH = 7.4): 1.7480762
• Log P: 2.9643834
• 摩尔折射率: 109.2532 cm^3
• 极化性: 42.26341 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.56
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5