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

• ChemBase编号: 690937
• 分子式: C22H33ClN2O2
• 平均质量: 392.96262
• 单一同位素质量: 392.22305599
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(CC(C)(C)C)CC1
• Canonical SMILES: Clc1ccc(c(c1)OC1CCN(CC1)CC(C)(C)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H33ClN2O2/c1-22(2,3)16-24-13-9-18(10-14-24)27-20-15-17(23)7-8-19(20)21(26)25-11-5-4-6-12-25/h7-8,15,18H,4-6,9-14,16H2,1-3H3
• InChIKey: YAKHRZCRSBFYJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9485279
• LogD (pH = 7.4): 2.466781
• Log P: 4.2170877
• 摩尔折射率: 111.9332 cm^3
• 极化性: 43.399677 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: 4.69
• LOG S: -4.57
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5