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

• ChemBase编号: 774358
• 分子式: C21H29ClN2O2
• 平均质量: 376.92016
• 单一同位素质量: 376.19175586
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(CC1)C1CCC1
• Canonical SMILES: Clc1ccc(c(c1)OC1CCN(CC1)C1CCC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H29ClN2O2/c22-16-7-8-19(21(25)24-11-2-1-3-12-24)20(15-16)26-18-9-13-23(14-10-18)17-5-4-6-17/h7-8,15,17-18H,1-6,9-14H2
• InChIKey: BPEHBLMLYZEFBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33026987
• LogD (pH = 7.4): 1.9466109
• Log P: 3.5049171
• 摩尔折射率: 105.6031 cm^3
• 极化性: 40.83343 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.49
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4