N-[4-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide

• ChemBase编号: 792278
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(CC1)NCCC1=CCCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCC1=CCCCC1)COc1ccccc1
• InChI: InChI=1S/C27H35N3O2/c31-27(21-32-26-9-5-2-6-10-26)29-24-11-13-25(14-12-24)30-19-16-23(17-20-30)28-18-15-22-7-3-1-4-8-22/h2,5-7,9-14,23,28H,1,3-4,8,15-21H2,(H,29,31)
• InChIKey: SRMVPQQNCJNMMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide
• IUPAC传统名: N-[4-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide
• 别名: N-[4-(4-{[2-(1-cyclohexen-1-yl)ethyl]amino}-1-piperidinyl)phenyl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.791305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3153265
• LogD (pH = 7.4): 1.697137
• Log P: 4.5549808
• 摩尔折射率: 132.7411 cm^3
• 极化性: 50.40632 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.89
• LOG S: -6.4
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9