N-[(4,6-dimethylpyridin-3-yl)methyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 748106
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1(CCC(CC(=O)NCc2c(cc(nc2)C)C)CC1)C(C)C
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCc1cnc(cc1C)C
• InChI: InChI=1S/C18H29N3O/c1-13(2)21-7-5-16(6-8-21)10-18(22)20-12-17-11-19-15(4)9-14(17)3/h9,11,13,16H,5-8,10,12H2,1-4H3,(H,20,22)
• InChIKey: GWXVKQCYRWZERP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-3-yl)methyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-3-yl)methyl]-2-(1-isopropylpiperidin-4-yl)acetamide
• 别名: N-[(4,6-dimethyl-3-pyridinyl)methyl]-2-(1-isopropyl-4-piperidinyl)acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -1.75
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.3356006
• LogD (pH = 7.4): -0.16490588
• Log P: 1.7935903
• 摩尔折射率: 90.9198 cm^3
• 极化性: 35.222317 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.806638
• 质子受体: 3