N-(adamantan-2-ylmethyl)-2-oxo-6-(piperidin-1-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 489343
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCCCC1)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCCCC1)NCC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C23H33N3O2/c27-22(24-13-21-17-9-15-8-16(11-17)12-18(21)10-15)20-5-4-19(25-23(20)28)14-26-6-2-1-3-7-26/h4-5,15-18,21H,1-3,6-14H2,(H,24,27)(H,25,28)
• InChIKey: QAZGABPDSHRVDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-ylmethyl)-2-oxo-6-(piperidin-1-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(adamantan-2-ylmethyl)-2-oxo-6-(piperidin-1-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: N-(2-adamantylmethyl)-2-oxo-6-(1-piperidinylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.174286
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.36645883
• LogD (pH = 7.4): 1.3924572
• Log P: 2.0700216
• 摩尔折射率: 112.4051 cm^3
• 极化性: 42.90664 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.66
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5