1-(1-{2-[methyl(propan-2-yl)amino]acetyl}piperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 655725
• 分子式: C23H37N5O2
• 平均质量: 415.57218
• 单一同位素质量: 415.29472545
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)CN(C(C)C)C
• Canonical SMILES: CN(C(C)C)CC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H37N5O2/c1-18(2)26(3)17-22(29)27-13-9-21(10-14-27)28-12-6-7-19(16-28)23(30)25-15-20-8-4-5-11-24-20/h4-5,8,11,18-19,21H,6-7,9-10,12-17H2,1-3H3,(H,25,30)
• InChIKey: NTTSFIPXKPZZBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-[methyl(propan-2-yl)amino]acetyl}piperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-{2-[isopropyl(methyl)amino]acetyl}piperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(N-isopropyl-N-methylglycyl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.184984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.5684347
• LogD (pH = 7.4): -2.4845202
• Log P: 0.34277552
• 摩尔折射率: 119.1871 cm^3
• 极化性: 46.58783 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: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.58
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 7