N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 471373
• 分子式: C25H32FN3O
• 平均质量: 409.5394832
• 单一同位素质量: 409.25294088
• SMILES: C(=O)(N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H32FN3O/c26-23-7-3-5-21(15-23)16-25(30)29(19-22-6-4-12-27-17-22)18-20-10-13-28(14-11-20)24-8-1-2-9-24/h3-7,12,15,17,20,24H,1-2,8-11,13-14,16,18-19H2
• InChIKey: TZMKKSHLKNBBDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-2-(3-fluorophenyl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.21617758
• LogD (pH = 7.4): 1.2414265
• Log P: 3.743015
• 摩尔折射率: 118.3356 cm^3
• 极化性: 45.7269 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.28
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7