N-{[1-(carbamoylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}-3-phenylpropanamide

• ChemBase编号: 590983
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(CC(=O)N)CC=C(CNC(=O)CCc2ccccc2)CC1
• Canonical SMILES: O=C(CCc1ccccc1)NCC1=CCN(CC1)CC(=O)N
• InChI: InChI=1S/C17H23N3O2/c18-16(21)13-20-10-8-15(9-11-20)12-19-17(22)7-6-14-4-2-1-3-5-14/h1-5,8H,6-7,9-13H2,(H2,18,21)(H,19,22)
• InChIKey: HYPXGWOYMXPCFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(carbamoylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}-3-phenylpropanamide
• IUPAC传统名: N-{[1-(carbamoylmethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl}-3-phenylpropanamide
• 别名: N-{[1-(2-amino-2-oxoethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.596974
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0001061
• LogD (pH = 7.4): 0.32778698
• Log P: 0.4590255
• 摩尔折射率: 87.4804 cm^3
• 极化性: 33.55707 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.75
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7