2-(4-{4-[(2,3-dihydro-1H-inden-2-yl)amino]piperidin-1-yl}phenyl)-N-[2-(2-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 521017
• 分子式: C31H37N3O2
• 平均质量: 483.64438
• 单一同位素质量: 483.28857744
• SMILES: N1(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CCC(NC2Cc3c(C2)cccc3)CC1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C31H37N3O2/c1-36-30-9-5-4-6-24(30)14-17-32-31(35)20-23-10-12-29(13-11-23)34-18-15-27(16-19-34)33-28-21-25-7-2-3-8-26(25)22-28/h2-13,27-28,33H,14-22H2,1H3,(H,32,35)
• InChIKey: YZHIOYMIDLXYFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[(2,3-dihydro-1H-inden-2-yl)amino]piperidin-1-yl}phenyl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-{4-[4-(2,3-dihydro-1H-inden-2-ylamino)piperidin-1-yl]phenyl}-N-[2-(2-methoxyphenyl)ethyl]acetamide
• 别名: 2-{4-[4-(2,3-dihydro-1H-inden-2-ylamino)-1-piperidinyl]phenyl}-N-[2-(2-methoxyphenyl)ethyl]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): 1.5128163
• LogD (pH = 7.4): 2.1261322
• Log P: 4.7477827
• 摩尔折射率: 146.8477 cm^3
• 极化性: 56.423172 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 4.21
• LOG S: -7.06
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8