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

• ChemBase编号: 542349
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1(CCC(CC(=O)NC(c2cnc(cc2)C)C)CC1)C(C)C
• Canonical SMILES: O=C(NC(c1ccc(nc1)C)C)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H29N3O/c1-13(2)21-9-7-16(8-10-21)11-18(22)20-15(4)17-6-5-14(3)19-12-17/h5-6,12-13,15-16H,7-11H2,1-4H3,(H,20,22)
• InChIKey: LCNCLNUZWHTVMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-methylpyridin-3-yl)ethyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-N-[1-(6-methylpyridin-3-yl)ethyl]acetamide
• 别名: 2-(1-isopropyl-4-piperidinyl)-N-[1-(6-methyl-3-pyridinyl)ethyl]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): -1.9165158
• LogD (pH = 7.4): -0.23288536
• Log P: 1.696744
• 摩尔折射率: 90.2974 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -1.65
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5