1-(4-{[(2-phenoxypyridin-3-yl)methyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 601190
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)C)CCC(NCc2c(Oc3ccccc3)nccc2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-15(23)22-12-9-17(10-13-22)21-14-16-6-5-11-20-19(16)24-18-7-3-2-4-8-18/h2-8,11,17,21H,9-10,12-14H2,1H3
• InChIKey: HXFFBQCOWXQNIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(2-phenoxypyridin-3-yl)methyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(2-phenoxypyridin-3-yl)methyl]amino}piperidin-1-yl)ethanone
• 别名: 1-acetyl-N-[(2-phenoxy-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): -1.3910418
• LogD (pH = 7.4): 0.055538546
• Log P: 1.6623673
• 摩尔折射率: 93.4257 cm^3
• 极化性: 36.496384 Å^3
• 极化表面积: 54.46 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: 0.77
• LOG S: -2.5
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5