1-(3-methyl-3-phenylpiperidin-1-yl)-4-(morpholin-4-yl)butan-1-one

• ChemBase编号: 351763
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)CCCN2CCOCC2)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)CCCN1CCOCC1
• InChI: InChI=1S/C20H30N2O2/c1-20(18-7-3-2-4-8-18)10-6-12-22(17-20)19(23)9-5-11-21-13-15-24-16-14-21/h2-4,7-8H,5-6,9-17H2,1H3
• InChIKey: RONKPWSDOKVWIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-3-phenylpiperidin-1-yl)-4-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-(3-methyl-3-phenylpiperidin-1-yl)-4-(morpholin-4-yl)butan-1-one
• 别名: 4-[4-(3-methyl-3-phenylpiperidin-1-yl)-4-oxobutyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.64464
• LogD (pH = 7.4): 2.1319356
• Log P: 2.3428795
• 摩尔折射率: 97.3239 cm^3
• 极化性: 38.082264 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.81
• LOG S: -3.97
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5