1-[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 699532
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(cc(C2CC2)ncn1)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C21H33N5O2/c1-28-12-8-22-21(27)17-3-2-9-26(14-17)18-6-10-25(11-7-18)20-13-19(16-4-5-16)23-15-24-20/h13,15-18H,2-12,14H2,1H3,(H,22,27)
• InChIKey: XTUCLZORONCOST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-(6-cyclopropylpyrimidin-4-yl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.553887
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3803287
• LogD (pH = 7.4): -0.8429368
• Log P: 1.2889854
• 摩尔折射率: 110.8965 cm^3
• 极化性: 42.151257 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 1.08
• LOG S: -2.95
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7