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

• ChemBase编号: 522160
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(c(CNC2CCN(CC2)C(C)C)cccn1)Oc1c(C)cccc1
• Canonical SMILES: CC(N1CCC(CC1)NCc1cccnc1Oc1ccccc1C)C
• InChI: InChI=1S/C21H29N3O/c1-16(2)24-13-10-19(11-14-24)23-15-18-8-6-12-22-21(18)25-20-9-5-4-7-17(20)3/h4-9,12,16,19,23H,10-11,13-15H2,1-3H3
• InChIKey: HUXSYORBZWBMJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2629042
• LogD (pH = 7.4): 1.1181629
• Log P: 3.7222774
• 摩尔折射率: 103.3631 cm^3
• 极化性: 40.45725 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: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.25
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 5