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

• ChemBase编号: 735971
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: C(=O)(NCC(=O)N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1)N(C)C
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)CNC(=O)N(C)C
• InChI: InChI=1S/C22H35N5O2/c1-25(2)22(29)24-15-21(28)27(17-19-6-5-11-23-14-19)16-18-9-12-26(13-10-18)20-7-3-4-8-20/h5-6,11,14,18,20H,3-4,7-10,12-13,15-17H2,1-2H3,(H,24,29)
• InChIKey: PERYNDLCGLVIAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-[(dimethylcarbamoyl)amino]-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-[(dimethylcarbamoyl)amino]-N-(pyridin-3-ylmethyl)acetamide
• 别名: N~1~-[(1-cyclopentylpiperidin-4-yl)methyl]-N~2~-[(dimethylamino)carbonyl]-N~1~-(pyridin-3-ylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 14.780942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.75234
• LogD (pH = 7.4): -1.7270916
• Log P: 0.7744966
• 摩尔折射率: 114.6709 cm^3
• 极化性: 44.356945 Å^3
• 极化表面积: 68.78 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 7