2-(3,4-dichlorophenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 848888
• 分子式: C18H24Cl2N2O2
• 平均质量: 371.30136
• 单一同位素质量: 370.12148338
• SMILES: N1(C(=O)Cc2cc(c(cc2)Cl)Cl)CCC(CN2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CN1CCOCC1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C18H24Cl2N2O2/c19-16-2-1-15(11-17(16)20)12-18(23)22-5-3-14(4-6-22)13-21-7-9-24-10-8-21/h1-2,11,14H,3-10,12-13H2
• InChIKey: HHCDPQSQGFWYQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.38847417
• LogD (pH = 7.4): 2.1328473
• Log P: 2.7283995
• 摩尔折射率: 97.9344 cm^3
• 极化性: 38.184113 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.23
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4