5-chloro-2-hydroxy-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 846862
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: C(=O)(c1c(ccc(c1)Cl)O)N(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cc(Cl)ccc1O)Cc1ccncc1
• InChI: InChI=1S/C19H22ClN3O2/c1-22-10-6-16(7-11-22)23(13-14-4-8-21-9-5-14)19(25)17-12-15(20)2-3-18(17)24/h2-5,8-9,12,16,24H,6-7,10-11,13H2,1H3
• InChIKey: VUFFNULJIURDSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-hydroxy-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 5-chloro-2-hydroxy-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: 5-chloro-2-hydroxy-N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 7.5290337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0578826
• LogD (pH = 7.4): 1.6187519
• Log P: 1.7903339
• 摩尔折射率: 99.6223 cm^3
• 极化性: 38.01364 Å^3
• 极化表面积: 56.67 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: 2.46
• LOG S: -2.04
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4