N-[2-(3-chlorophenyl)ethyl]-2-[2-(pyridin-2-yl)piperidin-1-yl]acetamide

• ChemBase编号: 839501
• 分子式: C20H24ClN3O
• 平均质量: 357.87706
• 单一同位素质量: 357.16079008
• SMILES: N1(C(c2ncccc2)CCCC1)CC(=O)NCCc1cc(Cl)ccc1
• Canonical SMILES: O=C(CN1CCCCC1c1ccccn1)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C20H24ClN3O/c21-17-7-5-6-16(14-17)10-12-23-20(25)15-24-13-4-2-9-19(24)18-8-1-3-11-22-18/h1,3,5-8,11,14,19H,2,4,9-10,12-13,15H2,(H,23,25)
• InChIKey: FWBPGMPMEILGTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenyl)ethyl]-2-[2-(pyridin-2-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-[2-(3-chlorophenyl)ethyl]-2-[2-(pyridin-2-yl)piperidin-1-yl]acetamide
• 别名: N-[2-(3-chlorophenyl)ethyl]-2-(2-pyridin-2-ylpiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.768389
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3745382
• LogD (pH = 7.4): 3.3083105
• Log P: 3.3526602
• 摩尔折射率: 100.7848 cm^3
• 极化性: 39.460506 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.52
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6