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

• ChemBase编号: 480037
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c1(Oc2c(cccc2C)C)c(CNC2CCN(CC2)C(C)C)cccn1
• Canonical SMILES: CC(N1CCC(CC1)NCc1cccnc1Oc1c(C)cccc1C)C
• InChI: InChI=1S/C22H31N3O/c1-16(2)25-13-10-20(11-14-25)24-15-19-9-6-12-23-22(19)26-21-17(3)7-5-8-18(21)4/h5-9,12,16,20,24H,10-11,13-15H2,1-4H3
• InChIKey: HMRXEHGIBIPXTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.7493913
• LogD (pH = 7.4): 1.6316607
• Log P: 4.2356987
• 摩尔折射率: 108.4043 cm^3
• 极化性: 42.224598 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
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 4.0
• LOG S: -3.77
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1