N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-N-propylcyclopentanecarboxamide

• ChemBase编号: 410396
• 分子式: C16H28N2O
• 平均质量: 264.40632
• 单一同位素质量: 264.22016353
• SMILES: C(=O)(N(CC1=CCCN(C1)C)CCC)C1CCCC1
• Canonical SMILES: CCCN(C(=O)C1CCCC1)CC1=CCCN(C1)C
• InChI: InChI=1S/C16H28N2O/c1-3-10-18(16(19)15-8-4-5-9-15)13-14-7-6-11-17(2)12-14/h7,15H,3-6,8-13H2,1-2H3
• InChIKey: GRURROPEXHKOPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-N-propylcyclopentanecarboxamide
• IUPAC传统名: N-[(1-methyl-5,6-dihydro-2H-pyridin-3-yl)methyl]-N-propylcyclopentanecarboxamide
• 别名: N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-N-propylcyclopentanecarboxamide

理论计算性质

JChem

• 极化性: 31.242338 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.39901438
• LogD (pH = 7.4): 1.3744694
• Log P: 2.2810163
• 摩尔折射率: 81.0212 cm^3

Provided by Chembridge

• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.5