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

• ChemBase编号: 440188
• 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(NC2CCOCC2)CC1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)NC1CCOCC1
• InChI: InChI=1S/C27H37N3O3/c1-32-26-5-3-2-4-22(26)10-15-28-27(31)20-21-6-8-25(9-7-21)30-16-11-23(12-17-30)29-24-13-18-33-19-14-24/h2-9,23-24,29H,10-20H2,1H3,(H,28,31)
• InChIKey: TYCDSMGEYFCAGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.765244
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.64761114
• LogD (pH = 7.4): -0.23961365
• Log P: 2.5961788
• 摩尔折射率: 132.9758 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.85
• LOG S: -5.11
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8