2-methyl-1-{3-[({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)methyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 706393
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C(=O)C(C)C)CC(CNCc2cnc(nc2)c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCC1CCCN(C1)C(=O)C(C)C
• InChI: InChI=1S/C22H30N4O/c1-16(2)22(27)26-9-5-7-18(15-26)11-23-12-19-13-24-21(25-14-19)20-8-4-6-17(3)10-20/h4,6,8,10,13-14,16,18,23H,5,7,9,11-12,15H2,1-3H3
• InChIKey: BKDKBOKCPVCCSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{3-[({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)methyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-methyl-1-{3-[({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)methyl]piperidin-1-yl}propan-1-one
• 别名: 1-(1-isobutyrylpiperidin-3-yl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24444379
• LogD (pH = 7.4): 1.6876091
• Log P: 3.4283679
• 摩尔折射率: 120.0655 cm^3
• 极化性: 42.859055 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.77
• LOG S: -3.38
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6