1-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 818255
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)C1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H25N5O2/c1-20-4-2-3-13(11-20)16(22)17-10-14-9-15(19-12-18-14)21-5-7-23-8-6-21/h9,12-13H,2-8,10-11H2,1H3,(H,17,22)
• InChIKey: VAVKTVUIWUHARI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-methyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.025489
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0716844
• LogD (pH = 7.4): -1.5200062
• Log P: 0.2023566
• 摩尔折射率: 89.5062 cm^3
• 极化性: 33.76097 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.22
• LOG S: -1.8
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4