N-[(1-cyclopentylpiperidin-3-yl)methyl]-2,3-difluoro-N-[2-(piperidin-1-yl)ethyl]benzamide

• ChemBase编号: 317860
• 分子式: C25H37F2N3O
• 平均质量: 433.5775864
• 单一同位素质量: 433.29046926
• SMILES: c1(C(=O)N(CC2CN(C3CCCC3)CCC2)CCN2CCCCC2)c(c(F)ccc1)F
• Canonical SMILES: O=C(c1cccc(c1F)F)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C25H37F2N3O/c26-23-12-6-11-22(24(23)27)25(31)30(17-16-28-13-4-1-5-14-28)19-20-8-7-15-29(18-20)21-9-2-3-10-21/h6,11-12,20-21H,1-5,7-10,13-19H2
• InChIKey: ARZNMIKTJGJYKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-2,3-difluoro-N-[2-(piperidin-1-yl)ethyl]benzamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-2,3-difluoro-N-[2-(piperidin-1-yl)ethyl]benzamide
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-2,3-difluoro-N-[2-(1-piperidinyl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6322794
• LogD (pH = 7.4): 1.2605088
• Log P: 4.309318
• 摩尔折射率: 122.1072 cm^3
• 极化性: 46.490726 Å^3
• 极化表面积: 26.79 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: 4.66
• LOG S: -4.12
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7