N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-3-amine

• ChemBase编号: 424615
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)C)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C23H30N4O3/c1-15(2)11-19-12-20(25-16(3)24-19)23(28)27-8-4-5-18(14-27)26-17-6-7-21-22(13-17)30-10-9-29-21/h6-7,12-13,15,18,26H,4-5,8-11,14H2,1-3H3
• InChIKey: VNUNIWHAKRUDTK-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-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(6-isobutyl-2-methyl-4-pyrimidinyl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8162658
• LogD (pH = 7.4): 2.987299
• Log P: 2.9899802
• 摩尔折射率: 116.6659 cm^3
• 极化性: 43.964344 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: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.28
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4