3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 668873
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: c1(CN2CCC(CCC(=O)NCc3cnccc3)CC2)c(ccc(c1)Cl)O
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C21H26ClN3O2/c22-19-4-5-20(26)18(12-19)15-25-10-7-16(8-11-25)3-6-21(27)24-14-17-2-1-9-23-13-17/h1-2,4-5,9,12-13,16,26H,3,6-8,10-11,14-15H2,(H,24,27)
• InChIKey: WANZMEGAJJVLMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-[1-(5-chloro-2-hydroxybenzyl)-4-piperidinyl]-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 7.7388725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2500609
• LogD (pH = 7.4): 1.3872805
• Log P: 1.7085303
• 摩尔折射率: 108.119 cm^3
• 极化性: 41.90089 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -3.85
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7