2-methoxy-5-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 375950
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(Cc2cnc(cc2)OC)C(CCc2ncccc2)CCCC1
• Canonical SMILES: COc1ccc(cn1)CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C19H25N3O/c1-23-19-11-8-16(14-21-19)15-22-13-5-3-7-18(22)10-9-17-6-2-4-12-20-17/h2,4,6,8,11-12,14,18H,3,5,7,9-10,13,15H2,1H3
• InChIKey: XKVWVRXFEQUOJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-methoxy-5-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)pyridine
• 别名: 2-methoxy-5-{[2-(2-pyridin-2-ylethyl)piperidin-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11183449
• LogD (pH = 7.4): 1.8493133
• Log P: 3.1578362
• 摩尔折射率: 92.4206 cm^3
• 极化性: 36.109516 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -1.62
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6