2-chloro-N-({1-[2-(4-hydroxypiperidin-1-yl)acetyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 343558
• 分子式: C20H28ClN3O3
• 平均质量: 393.90762
• 单一同位素质量: 393.18191945
• SMILES: N1(C(=O)CN2CCC(CC2)O)CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: OC1CCN(CC1)CC(=O)N1CCCC(C1)CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C20H28ClN3O3/c21-18-6-2-1-5-17(18)20(27)22-12-15-4-3-9-24(13-15)19(26)14-23-10-7-16(25)8-11-23/h1-2,5-6,15-16,25H,3-4,7-14H2,(H,22,27)
• InChIKey: BULOQMJTPWKKEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-({1-[2-(4-hydroxypiperidin-1-yl)acetyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 2-chloro-N-({1-[2-(4-hydroxypiperidin-1-yl)acetyl]piperidin-3-yl}methyl)benzamide
• 别名: 2-chloro-N-({1-[(4-hydroxy-1-piperidinyl)acetyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.59607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2118615
• LogD (pH = 7.4): 0.34890592
• Log P: 0.6170229
• 摩尔折射率: 106.4327 cm^3
• 极化性: 40.913662 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 0.03
• LOG S: -3.22
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5