N-ethyl-N-methyl-6-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 523174
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(c2ncc(C(=O)N(CC)C)cc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CC(C1)N1CCCCC1C)C
• InChI: InChI=1S/C18H28N4O/c1-4-20(3)18(23)15-8-9-17(19-11-15)21-12-16(13-21)22-10-6-5-7-14(22)2/h8-9,11,14,16H,4-7,10,12-13H2,1-3H3
• InChIKey: JWRMXRHKKYPQHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-6-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-methyl-6-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyridine-3-carboxamide
• 别名: N-ethyl-N-methyl-6-[3-(2-methyl-1-piperidinyl)-1-azetidinyl]nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.369116
• LogD (pH = 7.4): 1.4095094
• Log P: 2.2867029
• 摩尔折射率: 94.5447 cm^3
• 极化性: 35.56797 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.95
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4