N-(cyclohex-1-en-1-ylmethyl)-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 459602
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: N1(CC(C(=O)NCC2=CCCCC2)CCC1)c1ncccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCC1=CCCCC1
• InChI: InChI=1S/C18H25N3O/c22-18(20-13-15-7-2-1-3-8-15)16-9-6-12-21(14-16)17-10-4-5-11-19-17/h4-5,7,10-11,16H,1-3,6,8-9,12-14H2,(H,20,22)
• InChIKey: FAGNRQXOCDZTSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-1-pyridin-2-ylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.629689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.010762
• LogD (pH = 7.4): 2.8468003
• Log P: 2.8904839
• 摩尔折射率: 90.108 cm^3
• 极化性: 34.019924 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.58
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4