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

• ChemBase编号: 747003
• 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)c1ncccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1ccccn1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C22H25N3O3/c26-21(24-14-16-13-18-5-1-2-7-20(18)28-15-16)17-8-11-25(12-9-17)22(27)19-6-3-4-10-23-19/h1-7,10,16-17H,8-9,11-15H2,(H,24,26)
• InChIKey: RHOMVRJTFBUUOI-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-2-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-(pyridine-2-carbonyl)piperidine-4-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-(pyridin-2-ylcarbonyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.237345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.717704
• LogD (pH = 7.4): 1.7177198
• Log P: 1.7177199
• 摩尔折射率: 105.9737 cm^3
• 极化性: 40.709625 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: 1.12
• LOG S: -2.92
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4