N,N-dimethyl-3-[3-(pyridin-2-yl)azetidine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 681527
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)C2CN(C(=O)N(C)C)CCC2)CC(C1)c1ncccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C17H24N4O2/c1-19(2)17(23)20-9-5-6-13(10-20)16(22)21-11-14(12-21)15-7-3-4-8-18-15/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3
• InChIKey: UIFUUFKYFMPZTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[3-(pyridin-2-yl)azetidine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-3-[3-(pyridin-2-yl)azetidine-1-carbonyl]piperidine-1-carboxamide
• 别名: N,N-dimethyl-3-{[3-(2-pyridinyl)-1-azetidinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.026599007
• LogD (pH = 7.4): 0.0059432196
• Log P: 0.006375531
• 摩尔折射率: 87.2937 cm^3
• 极化性: 33.636963 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.27
• LOG S: -1.75
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2