N-methyl-N-{1-[1-(pyridin-4-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}thiophene-2-carboxamide

• ChemBase编号: 416970
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: C(=O)(N(C(C1=CCCN(C1)Cc1ccncc1)C)C)c1sccc1
• Canonical SMILES: CN(C(=O)c1cccs1)C(C1=CCCN(C1)Cc1ccncc1)C
• InChI: InChI=1S/C19H23N3OS/c1-15(21(2)19(23)18-6-4-12-24-18)17-5-3-11-22(14-17)13-16-7-9-20-10-8-16/h4-10,12,15H,3,11,13-14H2,1-2H3
• InChIKey: PXJOQNOIUNPGDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{1-[1-(pyridin-4-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-{1-[1-(pyridin-4-ylmethyl)-5,6-dihydro-2H-pyridin-3-yl]ethyl}thiophene-2-carboxamide
• 别名: N-methyl-N-{1-[1-(pyridin-4-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.03305968
• LogD (pH = 7.4): 1.7314056
• Log P: 2.423184
• 摩尔折射率: 99.5823 cm^3
• 极化性: 37.648735 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.13
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5