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

• ChemBase编号: 683942
• 分子式: C23H29ClN2O3
• 平均质量: 416.94096
• 单一同位素质量: 416.18667048
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: O=C(c1ccc(cc1OC1CCN(CC1)Cc1ccc(o1)C)Cl)N1CCCCC1
• InChI: InChI=1S/C23H29ClN2O3/c1-17-5-7-20(28-17)16-25-13-9-19(10-14-25)29-22-15-18(24)6-8-21(22)23(27)26-11-3-2-4-12-26/h5-8,15,19H,2-4,9-14,16H2,1H3
• InChIKey: WAMNAVNEQMBNMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(5-methylfuran-2-yl)methyl]piperidine
• IUPAC传统名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(5-methylfuran-2-yl)methyl]piperidine
• 别名: 4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-[(5-methyl-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): 1.1561773
• LogD (pH = 7.4): 2.9146163
• Log P: 3.579065
• 摩尔折射率: 115.9441 cm^3
• 极化性: 44.26818 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: 4.3
• LOG S: -5.08
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5