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

• ChemBase编号: 693343
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(N1CCC(Oc2cc(ccc2)C)CC1)CC(N1CCOCC1)C
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)CC(N1CCOCC1)C
• InChI: InChI=1S/C20H30N2O3/c1-16-4-3-5-19(14-16)25-18-6-8-22(9-7-18)20(23)15-17(2)21-10-12-24-13-11-21/h3-5,14,17-18H,6-13,15H2,1-2H3
• InChIKey: DKQKITDPSLPYBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.013143869
• LogD (pH = 7.4): 1.6076387
• Log P: 1.9092822
• 摩尔折射率: 98.9064 cm^3
• 极化性: 38.67899 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: 2.49
• LOG S: -3.85
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5