ethyl 4-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 475385
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)OCC)CCN(CC2(c3ncc(cc3)C)CCNCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)CC1(CCNCC1)c1ccc(cn1)C
• InChI: InChI=1S/C19H30N4O2/c1-3-25-18(24)23-12-10-22(11-13-23)15-19(6-8-20-9-7-19)17-5-4-16(2)14-21-17/h4-5,14,20H,3,6-13,15H2,1-2H3
• InChIKey: VNBNIOYCZAITFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.406508
• LogD (pH = 7.4): -1.162568
• Log P: 1.5380455
• 摩尔折射率: 98.6614 cm^3
• 极化性: 38.552067 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.52
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5