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

• ChemBase编号: 792614
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1c(N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)nccc1OC
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1nccc(n1)OC
• InChI: InChI=1S/C19H31N5O3/c1-26-13-9-20-18(25)15-4-3-10-24(14-15)16-6-11-23(12-7-16)19-21-8-5-17(22-19)27-2/h5,8,15-16H,3-4,6-7,9-14H2,1-2H3,(H,20,25)
• InChIKey: XVNBNVZAMACYDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.487951
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.498851
• LogD (pH = 7.4): -1.1236404
• Log P: 0.89893377
• 摩尔折射率: 105.315 cm^3
• 极化性: 39.97871 Å^3
• 极化表面积: 79.82 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: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.58
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 7