2-[4-(4-{[(3-fluorophenyl)methyl]amino}piperidin-1-yl)phenyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 344474
• 分子式: C29H34FN3O2
• 平均质量: 475.5975632
• 单一同位素质量: 475.26350556
• SMILES: N1(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CCC(NCc2cc(F)ccc2)CC1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)F
• InChI: InChI=1S/C29H34FN3O2/c1-35-28-8-3-2-6-24(28)13-16-31-29(34)20-22-9-11-27(12-10-22)33-17-14-26(15-18-33)32-21-23-5-4-7-25(30)19-23/h2-12,19,26,32H,13-18,20-21H2,1H3,(H,31,34)
• InChIKey: UIYHJMCMCKZCBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-{[(3-fluorophenyl)methyl]amino}piperidin-1-yl)phenyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-[4-(4-{[(3-fluorophenyl)methyl]amino}piperidin-1-yl)phenyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
• 别名: 2-(4-{4-[(3-fluorobenzyl)amino]-1-piperidinyl}phenyl)-N-[2-(2-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.765242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3225461
• LogD (pH = 7.4): 2.446518
• Log P: 4.5021677
• 摩尔折射率: 139.3293 cm^3
• 极化性: 53.241238 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 4.39
• LOG S: -6.75
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9