2-(4-chlorophenoxy)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]acetamide

• ChemBase编号: 373671
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: N1(Cc2ncccc2)CCC(NC(=O)COc2ccc(Cl)cc2)CC1
• Canonical SMILES: O=C(NC1CCN(CC1)Cc1ccccn1)COc1ccc(cc1)Cl
• InChI: InChI=1S/C19H22ClN3O2/c20-15-4-6-18(7-5-15)25-14-19(24)22-16-8-11-23(12-9-16)13-17-3-1-2-10-21-17/h1-7,10,16H,8-9,11-14H2,(H,22,24)
• InChIKey: OBHRCETZRFRAIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenoxy)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(4-chlorophenoxy)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]acetamide
• 别名: 2-(4-chlorophenoxy)-N-[1-(2-pyridinylmethyl)-4-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.203518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23568611
• LogD (pH = 7.4): 1.7200487
• Log P: 1.9294147
• 摩尔折射率: 97.5141 cm^3
• 极化性: 38.297493 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.03
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6