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

• ChemBase编号: 588620
• 分子式: C28H39ClN4O2
• 平均质量: 499.08786
• 单一同位素质量: 498.27615419
• SMILES: N1(c2c(Cl)cccc2)CCN(Cc2ccc(cc2)OCCCNC(=O)C2N(C)CCCCC2)CC1
• Canonical SMILES: CN1CCCCCC1C(=O)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C28H39ClN4O2/c1-31-16-6-2-3-10-27(31)28(34)30-15-7-21-35-24-13-11-23(12-14-24)22-32-17-19-33(20-18-32)26-9-5-4-8-25(26)29/h4-5,8-9,11-14,27H,2-3,6-7,10,15-22H2,1H3,(H,30,34)
• InChIKey: HZRWAXGZZGQGOP-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]-1-methylazepane-2-carboxamide
• IUPAC传统名: N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-1-methylazepane-2-carboxamide
• 别名: N-[3-(4-{[4-(2-chlorophenyl)-1-piperazinyl]methyl}phenoxy)propyl]-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.561523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36792102
• LogD (pH = 7.4): 3.4839377
• Log P: 4.579468
• 摩尔折射率: 144.5936 cm^3
• 极化性: 55.871777 Å^3

Provided by Chembridge

• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 1
• Log P: 5.48
• LOG S: -4.57