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

• ChemBase编号: 345639
• 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(NC2c3c(CC2)cccc3)CC1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)NC1CCc2c1cccc2
• InChI: InChI=1S/C31H37N3O2/c1-36-30-9-5-3-7-25(30)16-19-32-31(35)22-23-10-13-27(14-11-23)34-20-17-26(18-21-34)33-29-15-12-24-6-2-4-8-28(24)29/h2-11,13-14,26,29,33H,12,15-22H2,1H3,(H,32,35)
• InChIKey: LZZCLAFWDKXCGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[(2,3-dihydro-1H-inden-1-yl)amino]piperidin-1-yl}phenyl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-{4-[4-(2,3-dihydro-1H-inden-1-ylamino)piperidin-1-yl]phenyl}-N-[2-(2-methoxyphenyl)ethyl]acetamide
• 别名: 2-{4-[4-(2,3-dihydro-1H-inden-1-ylamino)-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): 1.6814363
• LogD (pH = 7.4): 2.483786
• Log P: 4.90369
• 摩尔折射率: 146.6937 cm^3
• 极化性: 56.50031 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: 4.67
• LOG S: -6.88
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8