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

• ChemBase编号: 691079
• 分子式: C29H37N3O2S
• 平均质量: 491.68798
• 单一同位素质量: 491.26064844
• SMILES: N1(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CCC(NC(Cc2cscc2)C)CC1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)NC(Cc1ccsc1)C
• InChI: InChI=1S/C29H37N3O2S/c1-22(19-24-14-18-35-21-24)31-26-12-16-32(17-13-26)27-9-7-23(8-10-27)20-29(33)30-15-11-25-5-3-4-6-28(25)34-2/h3-10,14,18,21-22,26,31H,11-13,15-17,19-20H2,1-2H3,(H,30,33)
• InChIKey: ZZZVLFQEJYHFJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.765243
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6141663
• LogD (pH = 7.4): 2.2978413
• Log P: 4.845144
• 摩尔折射率: 145.3925 cm^3
• 极化性: 55.84857 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.28
• LOG S: -6.58
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 10