3-{1-[1-(4-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 518247
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1(C(Cc2nccc(c2)C)C)CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(Cc1nccc(c1)C)C
• InChI: InChI=1S/C23H32N4O/c1-18-7-11-25-22(14-18)15-19(2)27-12-8-20(9-13-27)5-6-23(28)26-17-21-4-3-10-24-16-21/h3-4,7,10-11,14,16,19-20H,5-6,8-9,12-13,15,17H2,1-2H3,(H,26,28)
• InChIKey: BKMBRUHZEYIVBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(4-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[1-(4-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[1-methyl-2-(4-methyl-2-pyridinyl)ethyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.573437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84223515
• LogD (pH = 7.4): 0.69541657
• Log P: 2.5752661
• 摩尔折射率: 112.8136 cm^3
• 极化性: 43.922768 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.74
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8