N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(pyrazine-2-carbonyl)piperidin-4-amine

• ChemBase编号: 412801
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCC(NCC2Cc3c(OC2)c(OC)ccc3)CC1)c1nccnc1
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC1CCN(CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C21H26N4O3/c1-27-19-4-2-3-16-11-15(14-28-20(16)19)12-24-17-5-9-25(10-6-17)21(26)18-13-22-7-8-23-18/h2-4,7-8,13,15,17,24H,5-6,9-12,14H2,1H3
• InChIKey: DVSGYKZSAISDGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(pyrazine-2-carbonyl)piperidin-4-amine
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(pyrazine-2-carbonyl)piperidin-4-amine
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1-(pyrazin-2-ylcarbonyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.725471
• LogD (pH = 7.4): -2.0658207
• Log P: 0.49629036
• 摩尔折射率: 105.3356 cm^3
• 极化性: 40.743893 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.74
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5