N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(pyrazine-2-carbonyl)piperidin-4-amine

• ChemBase编号: 418427
• 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)cc(cc3)OC)CC1)c1nccnc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC1CCN(CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C21H26N4O3/c1-27-18-3-2-16-10-15(14-28-20(16)11-18)12-24-17-4-8-25(9-5-17)21(26)19-13-22-6-7-23-19/h2-3,6-7,11,13,15,17,24H,4-5,8-10,12,14H2,1H3
• InChIKey: JNWIJMOWBWGCST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(pyrazine-2-carbonyl)piperidin-4-amine
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(pyrazine-2-carbonyl)piperidin-4-amine
• 别名: N-[(7-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): -2.7265801
• LogD (pH = 7.4): -2.085443
• Log P: 0.49629036
• 摩尔折射率: 105.3356 cm^3
• 极化性: 40.74176 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: 0.86
• LOG S: -2.72
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5