N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 590960
• 分子式: C28H38ClN3O3
• 平均质量: 500.07262
• 单一同位素质量: 499.26016977
• SMILES: N1(c2c(Cl)cccc2)CCN(Cc2ccc(cc2)OCCCNC(=O)C2CC(OCC2)(C)C)CC1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C28H38ClN3O3/c1-28(2)20-23(12-19-35-28)27(33)30-13-5-18-34-24-10-8-22(9-11-24)21-31-14-16-32(17-15-31)26-7-4-3-6-25(26)29/h3-4,6-11,23H,5,12-21H2,1-2H3,(H,30,33)
• InChIKey: ZSZFCEUQTSVGSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2,2-dimethyloxane-4-carboxamide
• 别名: N-[3-(4-{[4-(2-chlorophenyl)-1-piperazinyl]methyl}phenoxy)propyl]-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 15.698099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8164415
• LogD (pH = 7.4): 4.161416
• Log P: 4.299236
• 摩尔折射率: 142.484 cm^3
• 极化性: 55.036617 Å^3

Provided by Chembridge

• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.88