2-[(2-methoxyethyl)(methyl)amino]-1-[4-(2-phenylethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 379509
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C(=O)CN(CCOC)C)CCC(CC1)CCc1ccccc1
• Canonical SMILES: COCCN(CC(=O)N1CCC(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C19H30N2O2/c1-20(14-15-23-2)16-19(22)21-12-10-18(11-13-21)9-8-17-6-4-3-5-7-17/h3-7,18H,8-16H2,1-2H3
• InChIKey: BYEMSTNUJYZFCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methoxyethyl)(methyl)amino]-1-[4-(2-phenylethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(2-methoxyethyl)(methyl)amino]-1-[4-(2-phenylethyl)piperidin-1-yl]ethanone
• 别名: (2-methoxyethyl)methyl{2-oxo-2-[4-(2-phenylethyl)-1-piperidinyl]ethyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.71024936
• LogD (pH = 7.4): 2.2055647
• Log P: 2.4219134
• 摩尔折射率: 94.7194 cm^3
• 极化性: 36.89544 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.75
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8