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

• ChemBase编号: 552693
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: N1(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CCC(NCC2OCCC2)CC1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)NCC1CCCO1
• InChI: InChI=1S/C27H37N3O3/c1-32-26-7-3-2-5-22(26)12-15-28-27(31)19-21-8-10-24(11-9-21)30-16-13-23(14-17-30)29-20-25-6-4-18-33-25/h2-3,5,7-11,23,25,29H,4,6,12-20H2,1H3,(H,28,31)
• InChIKey: FTJWOIGDMJLUTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.765242
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17084588
• LogD (pH = 7.4): 0.6095264
• Log P: 3.0535817
• 摩尔折射率: 132.755 cm^3
• 极化性: 51.331512 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -5.38
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9