N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-(pyridine-3-carbonyl)piperidin-4-amine

• ChemBase编号: 680768
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N1CCC(NCC2Cc3c(OC2)cccc3)CC1)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)N1CCC(CC1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O2/c25-21(18-5-3-9-22-14-18)24-10-7-19(8-11-24)23-13-16-12-17-4-1-2-6-20(17)26-15-16/h1-6,9,14,16,19,23H,7-8,10-13,15H2
• InChIKey: POJCIRZALXMKSF-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-3-carbonyl)piperidin-4-amine
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-(pyridine-3-carbonyl)piperidin-4-amine
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-(pyridin-3-ylcarbonyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7414128
• LogD (pH = 7.4): -1.084947
• Log P: 1.4857837
• 摩尔折射率: 101.4013 cm^3
• 极化性: 39.09983 Å^3
• 极化表面积: 54.46 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: 1.46
• LOG S: -3.01
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4