N3-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]piperidine-1,3-dicarboxamide

• ChemBase编号: 835651
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)N)CC(C(=O)NC(CC2Cc3c(C2)cccc3)(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NC(CC1Cc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C20H29N3O2/c1-20(2,12-14-10-15-6-3-4-7-16(15)11-14)22-18(24)17-8-5-9-23(13-17)19(21)25/h3-4,6-7,14,17H,5,8-13H2,1-2H3,(H2,21,25)(H,22,24)
• InChIKey: ZFWPZYIBYGZXAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]piperidine-1,3-dicarboxamide
• 别名: N~3~-[2-(2,3-dihydro-1H-inden-2-yl)-1,1-dimethylethyl]-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.520456
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2208388
• LogD (pH = 7.4): 2.220839
• Log P: 2.220839
• 摩尔折射率: 98.696 cm^3
• 极化性: 38.05025 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.1
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4