1-(4-{[2-(2-chloro-6-methylphenoxy)ethyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 409457
• 分子式: C16H23ClN2O2
• 平均质量: 310.81902
• 单一同位素质量: 310.14480567
• SMILES: N1(C(=O)C)CCC(CC1)NCCOc1c(Cl)cccc1C
• Canonical SMILES: CC(=O)N1CCC(CC1)NCCOc1c(C)cccc1Cl
• InChI: InChI=1S/C16H23ClN2O2/c1-12-4-3-5-15(17)16(12)21-11-8-18-14-6-9-19(10-7-14)13(2)20/h3-5,14,18H,6-11H2,1-2H3
• InChIKey: VDIOXDXZCQOMOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(2-chloro-6-methylphenoxy)ethyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(2-chloro-6-methylphenoxy)ethyl]amino}piperidin-1-yl)ethanone
• 别名: 1-acetyl-N-[2-(2-chloro-6-methylphenoxy)ethyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3618445
• LogD (pH = 7.4): -0.33177248
• Log P: 1.8223376
• 摩尔折射率: 84.8139 cm^3
• 极化性: 33.239986 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.62
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5