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

• ChemBase编号: 617387
• 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)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)N1CCC(CC1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O2/c25-21(19-6-3-4-10-22-19)24-11-8-18(9-12-24)23-14-16-13-17-5-1-2-7-20(17)26-15-16/h1-7,10,16,18,23H,8-9,11-15H2
• InChIKey: OPTMJMAMOSAUHO-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)piperidin-4-amine
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-(pyridine-2-carbonyl)piperidin-4-amine
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-(pyridin-2-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): -1.3506322
• LogD (pH = 7.4): -0.69903374
• Log P: 1.871634
• 摩尔折射率: 101.0293 cm^3
• 极化性: 39.104836 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: 1.74
• LOG S: -3.25
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4