1-[4-(3-methylphenoxy)piperidin-1-yl]-4-(morpholin-4-yl)pentan-1-one

• ChemBase编号: 416376
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCC(N2CCOCC2)C)CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)CCC(N1CCOCC1)C
• InChI: InChI=1S/C21H32N2O3/c1-17-4-3-5-20(16-17)26-19-8-10-23(11-9-19)21(24)7-6-18(2)22-12-14-25-15-13-22/h3-5,16,18-19H,6-15H2,1-2H3
• InChIKey: LJYAZNHVUCKRDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylphenoxy)piperidin-1-yl]-4-(morpholin-4-yl)pentan-1-one
• IUPAC传统名: 1-[4-(3-methylphenoxy)piperidin-1-yl]-4-(morpholin-4-yl)pentan-1-one
• 别名: 4-{1-methyl-4-[4-(3-methylphenoxy)-1-piperidinyl]-4-oxobutyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23777062
• LogD (pH = 7.4): 1.861712
• Log P: 2.1979434
• 摩尔折射率: 103.6614 cm^3
• 极化性: 40.52047 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.13
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6