4-{[3-(3-methoxyphenoxymethyl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 738170
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(CC(COc2cc(OC)ccc2)CCC1)Cc1ccncc1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C19H24N2O2/c1-22-18-5-2-6-19(12-18)23-15-17-4-3-11-21(14-17)13-16-7-9-20-10-8-16/h2,5-10,12,17H,3-4,11,13-15H2,1H3
• InChIKey: VEKZPPUJPJBEHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16039066
• LogD (pH = 7.4): 1.5971874
• Log P: 2.6936677
• 摩尔折射率: 91.6104 cm^3
• 极化性: 35.911995 Å^3
• 极化表面积: 34.59 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: 2.59
• LOG S: -1.38
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6