4-({3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 392038
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: N1(Cc2ccncc2)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C20H26N2O/c1-23-20-6-2-4-17(14-20)7-8-18-5-3-13-22(15-18)16-19-9-11-21-12-10-19/h2,4,6,9-12,14,18H,3,5,7-8,13,15-16H2,1H3
• InChIKey: KFTZFVZLAZFVNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 4-({3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}methyl)pyridine
• 别名: 4-({3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.53039426
• LogD (pH = 7.4): 2.0805583
• Log P: 3.777579
• 摩尔折射率: 94.8176 cm^3
• 极化性: 37.02685 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 4.06
• LOG S: -3.28
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5