N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-(pyridine-4-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 831266
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C(=O)(N1CCC(C(=O)NCC2Cc3c(OC2)cccc3)CC1)c1ccncc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1ccncc1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C22H25N3O3/c26-21(24-14-16-13-19-3-1-2-4-20(19)28-15-16)17-7-11-25(12-8-17)22(27)18-5-9-23-10-6-18/h1-6,9-10,16-17H,7-8,11-15H2,(H,24,26)
• InChIKey: WPJCNQHAISOZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-(pyridine-4-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-(pyridine-4-carbonyl)piperidine-4-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-isonicotinoylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.241279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3289975
• LogD (pH = 7.4): 1.3318334
• Log P: 1.3318696
• 摩尔折射率: 106.3457 cm^3
• 极化性: 40.70407 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 0.74
• LOG S: -2.6
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4