2-(3-chloro-4-hydroxyphenyl)-1-{4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 621154
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccn1)O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H21ClN2O3/c20-15-11-13(4-5-17(15)23)12-18(24)22-9-6-14(7-10-22)19(25)16-3-1-2-8-21-16/h1-5,8,11,14,19,23,25H,6-7,9-10,12H2
• InChIKey: GVMGSEMTCMJSFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.933454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0798206
• LogD (pH = 7.4): 2.0194159
• Log P: 2.130772
• 摩尔折射率: 95.988 cm^3
• 极化性: 37.35738 Å^3
• 极化表面积: 73.66 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: 2
• Log P: 1.27
• LOG S: -1.04
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4