N-benzyl-N-methyl-1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-3-amine

• ChemBase编号: 528150
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)C)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C23H32N4O/c1-17(2)13-20-14-22(25-18(3)24-20)23(28)27-12-8-11-21(16-27)26(4)15-19-9-6-5-7-10-19/h5-7,9-10,14,17,21H,8,11-13,15-16H2,1-4H3
• InChIKey: GNNFUYBRRBLCFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-3-amine
• IUPAC传统名: N-benzyl-N-methyl-1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-3-amine
• 别名: N-benzyl-1-[(6-isobutyl-2-methyl-4-pyrimidinyl)carbonyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8316335
• LogD (pH = 7.4): 2.568168
• Log P: 3.9310422
• 摩尔折射率: 114.0574 cm^3
• 极化性: 43.71909 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -3.36
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5