5-chloro-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 458205
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: c1(C(=O)NC2CN(C3Cc4c(C3)cccc4)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H22ClN3O2/c21-18-10-15(11-22-20(18)26)19(25)23-16-6-3-7-24(12-16)17-8-13-4-1-2-5-14(13)9-17/h1-2,4-5,10-11,16-17H,3,6-9,12H2,(H,22,26)(H,23,25)
• InChIKey: IPHGWVDWQYQVMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-6-oxo-1,6-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.3692465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9383465
• LogD (pH = 7.4): 0.743728
• Log P: 1.7632319
• 摩尔折射率: 103.1324 cm^3
• 极化性: 39.076405 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.34
• LOG S: -3.06
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3