2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 336060
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: N1(c2cc(C(=O)N)ccn2)CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: NC(=O)c1ccnc(c1)N1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H22N4O/c20-19(24)16-5-6-21-18(13-16)23-9-7-22(8-10-23)17-11-14-3-1-2-4-15(14)12-17/h1-6,13,17H,7-12H2,(H2,20,24)
• InChIKey: NRMDKNPDDAYQRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]pyridine-4-carboxamide
• 别名: 2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.853502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41452977
• LogD (pH = 7.4): 1.3627286
• Log P: 2.2686245
• 摩尔折射率: 96.1191 cm^3
• 极化性: 35.7993 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.79
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3