N-[1-(6-methylpyridin-3-yl)ethyl]-2-(1-propylpiperidin-4-yl)acetamide

• ChemBase编号: 455744
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: C(=O)(NC(c1cnc(cc1)C)C)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NC(c1ccc(nc1)C)C
• InChI: InChI=1S/C18H29N3O/c1-4-9-21-10-7-16(8-11-21)12-18(22)20-15(3)17-6-5-14(2)19-13-17/h5-6,13,15-16H,4,7-12H2,1-3H3,(H,20,22)
• InChIKey: GEEBIOOAHJZNBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-methylpyridin-3-yl)ethyl]-2-(1-propylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[1-(6-methylpyridin-3-yl)ethyl]-2-(1-propylpiperidin-4-yl)acetamide
• 别名: N-[1-(6-methyl-3-pyridinyl)ethyl]-2-(1-propyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.68756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8163998
• LogD (pH = 7.4): -0.14479665
• Log P: 1.8026912
• 摩尔折射率: 90.4026 cm^3
• 极化性: 35.301178 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -1.81
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6