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

• ChemBase编号: 549687
• 分子式: C20H22ClN3O
• 平均质量: 355.86118
• 单一同位素质量: 355.14514002
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC(=O)c2cc(ncc2)Cl)CCC1
• Canonical SMILES: Clc1nccc(c1)C(=O)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H22ClN3O/c21-19-12-16(7-8-22-19)20(25)23-17-6-3-9-24(13-17)18-10-14-4-1-2-5-15(14)11-18/h1-2,4-5,7-8,12,17-18H,3,6,9-11,13H2,(H,23,25)
• InChIKey: IFKHTZFZEAXVSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.899035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3856364
• LogD (pH = 7.4): 2.1388853
• Log P: 3.2511106
• 摩尔折射率: 101.32 cm^3
• 极化性: 38.432087 Å^3
• 极化表面积: 45.23 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: 3.64
• LOG S: -4.9
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3