2-(4-{4-[cyclohexyl(methyl)amino]piperidin-1-yl}phenyl)-N-[2-(2-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 452121
• 分子式: C29H41N3O2
• 平均质量: 463.65474
• 单一同位素质量: 463.31987757
• SMILES: N1(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CCC(N(C2CCCCC2)C)CC1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)N(C1CCCCC1)C
• InChI: InChI=1S/C29H41N3O2/c1-31(25-9-4-3-5-10-25)26-17-20-32(21-18-26)27-14-12-23(13-15-27)22-29(33)30-19-16-24-8-6-7-11-28(24)34-2/h6-8,11-15,25-26H,3-5,9-10,16-22H2,1-2H3,(H,30,33)
• InChIKey: TUYPPTSOIKNFMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[cyclohexyl(methyl)amino]piperidin-1-yl}phenyl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-(4-{4-[cyclohexyl(methyl)amino]piperidin-1-yl}phenyl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
• 别名: 2-(4-{4-[cyclohexyl(methyl)amino]-1-piperidinyl}phenyl)-N-[2-(2-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.765246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3167734
• LogD (pH = 7.4): 1.6721592
• Log P: 4.8173113
• 摩尔折射率: 140.8092 cm^3
• 极化性: 54.342464 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 4.79
• LOG S: -6.37
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8