2-(3-chloro-4-hydroxyphenyl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 367436
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H25ClN2O3/c19-16-11-14(4-5-17(16)22)12-18(23)21-6-2-1-3-15(21)13-20-7-9-24-10-8-20/h4-5,11,15,22H,1-3,6-10,12-13H2
• InChIKey: PCVUBMHBAAUFNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
• 别名: 2-chloro-4-{2-[2-(4-morpholinylmethyl)-1-piperidinyl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 7.9684477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8870548
• LogD (pH = 7.4): 2.0431142
• Log P: 1.9797918
• 摩尔折射率: 94.6727 cm^3
• 极化性: 36.90435 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.57
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4