N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-methylpiperidin-4-amine

• ChemBase编号: 378049
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(Oc2c(cccc2C)C)c(CNC2CCN(CC2)C)cccn1
• Canonical SMILES: CN1CCC(CC1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H27N3O/c1-15-6-4-7-16(2)19(15)24-20-17(8-5-11-21-20)14-22-18-9-12-23(3)13-10-18/h4-8,11,18,22H,9-10,12-14H2,1-3H3
• InChIKey: KUUAGNAJSGIGNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-methylpiperidin-4-amine
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-methylpiperidin-4-amine
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-1-methyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4520139
• LogD (pH = 7.4): 1.1853734
• Log P: 3.4623158
• 摩尔折射率: 99.2369 cm^3
• 极化性: 38.53284 Å^3
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -2.95
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 5