3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 642696
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: c1(CN2CCC(CCC(=O)N3CCOCC3)CC2)c(ccc(c1)Cl)O
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C19H27ClN2O3/c20-17-2-3-18(23)16(13-17)14-21-7-5-15(6-8-21)1-4-19(24)22-9-11-25-12-10-22/h2-3,13,15,23H,1,4-12,14H2
• InChIKey: LLFRJEOIZLSFLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 4-chloro-2-({4-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 7.738368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67914695
• LogD (pH = 7.4): 0.88666916
• Log P: 1.206931
• 摩尔折射率: 99.6345 cm^3
• 极化性: 38.71423 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.47
• LOG S: -2.65
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5