methyl 6-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}pyridine-2-carboxylate

• ChemBase编号: 752409
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: n1c(C(=O)OC)cccc1CN1CCC(CC1)c1ccncc1
• Canonical SMILES: COC(=O)c1cccc(n1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C18H21N3O2/c1-23-18(22)17-4-2-3-16(20-17)13-21-11-7-15(8-12-21)14-5-9-19-10-6-14/h2-6,9-10,15H,7-8,11-13H2,1H3
• InChIKey: VGYYTGMDZMRWEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}pyridine-2-carboxylate
• 别名: methyl 6-[(4-pyridin-4-ylpiperidin-1-yl)methyl]pyridine-2-carboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19173504
• LogD (pH = 7.4): 1.8027318
• Log P: 2.021286
• 摩尔折射率: 88.2036 cm^3
• 极化性: 34.316406 Å^3
• 极化表面积: 55.32 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.63
• LOG S: 0.3
• 极化表面积: 55.32 Å^2