4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine

• ChemBase编号: 639043
• 分子式: C24H31ClN2O4
• 平均质量: 446.96694
• 单一同位素质量: 446.19723516
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(Cc2oc(cc2)COC)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)Oc1cc(Cl)ccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C24H31ClN2O4/c1-29-17-21-7-6-20(30-21)16-26-13-9-19(10-14-26)31-23-15-18(25)5-8-22(23)24(28)27-11-3-2-4-12-27/h5-8,15,19H,2-4,9-14,16-17H2,1H3
• InChIKey: WVABBHQRCASVHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine
• IUPAC传统名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine
• 别名: 4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-{[5-(methoxymethyl)-2-furyl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0380149
• LogD (pH = 7.4): 2.7296453
• Log P: 3.1752815
• 摩尔折射率: 122.239 cm^3
• 极化性: 46.886436 Å^3
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.52
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 6