N-(2-methoxyethyl)-1-{1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 688015
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: n1c(N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)nccc1NC
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1nccc(n1)NC
• InChI: InChI=1S/C19H32N6O2/c1-20-17-5-8-22-19(23-17)24-11-6-16(7-12-24)25-10-3-4-15(14-25)18(26)21-9-13-27-2/h5,8,15-16H,3-4,6-7,9-14H2,1-2H3,(H,21,26)(H,20,22,23)
• InChIKey: KMVSHGBJAJZFEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-{1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-{1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-[4-(methylamino)pyrimidin-2-yl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.501112
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.9563935
• LogD (pH = 7.4): -1.6171263
• Log P: 0.5293832
• 摩尔折射率: 109.0456 cm^3
• 极化性: 40.424644 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.63
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 7