N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-amine

• ChemBase编号: 516099
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H24N4O3/c1-13-10-17(22-14(2)21-13)20(25)24-7-3-4-16(12-24)23-15-5-6-18-19(11-15)27-9-8-26-18/h5-6,10-11,16,23H,3-4,7-9,12H2,1-2H3
• InChIKey: GUPXJNAHVGETPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• Log P: 1.6128403
• 摩尔折射率: 102.8894 cm^3
• 极化性: 38.454075 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4390817
• LogD (pH = 7.4): 1.6101584

Provided by Chembridge

• Log P: 2.0
• LOG S: -4.32
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1