1-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 728251
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CN2CCOCC2)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)CN1CCOCC1
• InChI: InChI=1S/C19H28N2O3/c1-16-4-6-18(7-5-16)24-15-17-3-2-8-21(13-17)19(22)14-20-9-11-23-12-10-20/h4-7,17H,2-3,8-15H2,1H3
• InChIKey: IYKAZOQXLNEEKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-(morpholin-4-yl)ethanone
• 别名: 4-(2-{3-[(4-methylphenoxy)methyl]-1-piperidinyl}-2-oxoethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3698388
• LogD (pH = 7.4): 1.7500271
• Log P: 1.757852
• 摩尔折射率: 94.5074 cm^3
• 极化性: 36.8375 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.65
• LOG S: -3.89
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5