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

• ChemBase编号: 556641
• 分子式: C28H39N3O3
• 平均质量: 465.62756
• 单一同位素质量: 465.29914212
• SMILES: N1(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CCC(N[C@@H]2CC[C@H](CC2)O)CC1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C28H39N3O3/c1-34-27-5-3-2-4-22(27)14-17-29-28(33)20-21-6-10-25(11-7-21)31-18-15-24(16-19-31)30-23-8-12-26(32)13-9-23/h2-7,10-11,23-24,26,30,32H,8-9,12-20H2,1H3,(H,29,33)/t23-,26-
• InChIKey: XHJBYYMADRDDKK-OJBMAJLDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.13934
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.19586445
• LogD (pH = 7.4): 0.21769093
• Log P: 3.0475447
• 摩尔折射率: 137.184 cm^3
• 极化性: 53.10139 Å^3
• 极化表面积: 73.83 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: 3
• Log P: 2.17
• LOG S: -5.56
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 8