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

• ChemBase编号: 856980
• 分子式: C30H34FN3O
• 平均质量: 471.6088632
• 单一同位素质量: 471.26859094
• SMILES: N1(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CCC(NC2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NC1Cc2c(C1)cccc2)NCCc1cccc(c1)F
• InChI: InChI=1S/C30H34FN3O/c31-26-7-3-4-22(18-26)12-15-32-30(35)19-23-8-10-29(11-9-23)34-16-13-27(14-17-34)33-28-20-24-5-1-2-6-25(24)21-28/h1-11,18,27-28,33H,12-17,19-21H2,(H,32,35)
• InChIKey: BOHZAJZNENIGCS-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-(3-fluorophenyl)ethyl]acetamide
• IUPAC传统名: 2-{4-[4-(2,3-dihydro-1H-inden-2-ylamino)piperidin-1-yl]phenyl}-N-[2-(3-fluorophenyl)ethyl]acetamide
• 别名: 2-{4-[4-(2,3-dihydro-1H-inden-2-ylamino)-1-piperidinyl]phenyl}-N-[2-(3-fluorophenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.192438
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8131895
• LogD (pH = 7.4): 2.4265056
• Log P: 5.048156
• 摩尔折射率: 140.6009 cm^3
• 极化性: 53.532066 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.43
• LOG S: -7.4
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8