N-methyl-3-{[3-(4-methylphenoxymethyl)piperidin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 521380
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(c(nccc1)NC)CN1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: CNc1ncccc1CN1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C20H27N3O/c1-16-7-9-19(10-8-16)24-15-17-5-4-12-23(13-17)14-18-6-3-11-22-20(18)21-2/h3,6-11,17H,4-5,12-15H2,1-2H3,(H,21,22)
• InChIKey: BVGBZQJTEZBNNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[3-(4-methylphenoxymethyl)piperidin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: N-methyl-3-{[3-(4-methylphenoxymethyl)piperidin-1-yl]methyl}pyridin-2-amine
• 别名: N-methyl-3-({3-[(4-methylphenoxy)methyl]piperidin-1-yl}methyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6781685
• LogD (pH = 7.4): 2.4795215
• Log P: 3.4319959
• 摩尔折射率: 100.6957 cm^3
• 极化性: 38.15166 Å^3
• 极化表面积: 37.39 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: 1
• Log P: 4.0
• LOG S: -3.98
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 6