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

• ChemBase编号: 838571
• 分子式: C28H30ClN3O
• 平均质量: 460.0103
• 单一同位素质量: 459.20774028
• SMILES: N1(c2ccc(NC(=O)Cc3cc(Cl)ccc3)cc2)CCC(NC2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(Cc1cccc(c1)Cl)Nc1ccc(cc1)N1CCC(CC1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H30ClN3O/c29-23-7-3-4-20(16-23)17-28(33)31-24-8-10-27(11-9-24)32-14-12-25(13-15-32)30-26-18-21-5-1-2-6-22(21)19-26/h1-11,16,25-26,30H,12-15,17-19H2,(H,31,33)
• InChIKey: NBKUBGNIPYZHRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-N-(4-{4-[(2,3-dihydro-1H-inden-2-yl)amino]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: 2-(3-chlorophenyl)-N-{4-[4-(2,3-dihydro-1H-inden-2-ylamino)piperidin-1-yl]phenyl}acetamide
• 别名: 2-(3-chlorophenyl)-N-{4-[4-(2,3-dihydro-1H-inden-2-ylamino)-1-piperidinyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.492957
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2832665
• LogD (pH = 7.4): 2.8923378
• Log P: 5.5139327
• 摩尔折射率: 137.3801 cm^3
• 极化性: 52.051933 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.91
• LOG S: -7.5
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6