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

• ChemBase编号: 634484
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(c(nccc1)N)CN1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: Nc1ncccc1CN1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C18H23N3O/c1-14-5-2-3-7-17(14)22-16-8-11-21(12-9-16)13-15-6-4-10-20-18(15)19/h2-7,10,16H,8-9,11-13H2,1H3,(H2,19,20)
• InChIKey: PDJMXEDMDZNZGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26600003
• LogD (pH = 7.4): 2.044954
• Log P: 2.6281343
• 摩尔折射率: 90.4831 cm^3
• 极化性: 34.463425 Å^3
• 极化表面积: 51.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -2.75
• 极化表面积: 51.38 Å^2
• 可自由旋转的化学键: 4