4-(2,3-dihydro-1H-inden-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 765961
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1(C2Cc3c(C2)cccc3)CC(C(=O)NCc2ccncc2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)C1Cc2c(C1)cccc2)NCc1ccncc1
• InChI: InChI=1S/C20H24N4O/c25-20(23-13-15-5-7-21-8-6-15)19-14-24(10-9-22-19)18-11-16-3-1-2-4-17(16)12-18/h1-8,18-19,22H,9-14H2,(H,23,25)
• InChIKey: BARWMGKPYKHCKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 4-(2,3-dihydro-1H-inden-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• 别名: 4-(2,3-dihydro-1H-inden-2-yl)-N-(4-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.236524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9661028
• LogD (pH = 7.4): -0.3303841
• Log P: 1.3805047
• 摩尔折射率: 98.0954 cm^3
• 极化性: 38.248405 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -1.54
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4