3-{1-[2-(2-methylphenyl)benzoyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 615905
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: C(=O)(c1c(c2c(C)cccc2)cccc1)N1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)C(=O)c1ccccc1c1ccccc1C
• InChI: InChI=1S/C26H32N2O3/c1-20-6-2-3-7-22(20)23-8-4-5-9-24(23)26(30)28-14-12-21(13-15-28)10-11-25(29)27-16-18-31-19-17-27/h2-9,21H,10-19H2,1H3
• InChIKey: NKSWPGHWQZSTPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2-methylphenyl)benzoyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[2-(2-methylphenyl)benzoyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(2'-methyl-2-biphenylyl)carbonyl]-4-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5600746
• LogD (pH = 7.4): 3.5600748
• Log P: 3.5600748
• 摩尔折射率: 123.3553 cm^3
• 极化性: 48.425987 Å^3
• 极化表面积: 49.85 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: 2.9
• LOG S: -4.4
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5