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

• ChemBase编号: 729157
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)C)CCC(CC1)NCCOc1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)OCCNC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H28N2O2/c1-13-11-14(2)18(15(3)12-13)22-10-7-19-17-5-8-20(9-6-17)16(4)21/h11-12,17,19H,5-10H2,1-4H3
• InChIKey: OACUTIMKXOUACA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9465251
• LogD (pH = 7.4): 0.033011
• Log P: 2.2451358
• 摩尔折射率: 90.0915 cm^3
• 极化性: 34.880756 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: 1.72
• LOG S: -2.89
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5