N-methyl-N-[2-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)ethyl]-1-benzothiophene-2-carboxamide

• ChemBase编号: 765979
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: c1(sc2c(c1)cccc2)C(=O)N(CCC1=CCN(CC1)C)C
• Canonical SMILES: CN1CCC(=CC1)CCN(C(=O)c1cc2c(s1)cccc2)C
• InChI: InChI=1S/C18H22N2OS/c1-19-10-7-14(8-11-19)9-12-20(2)18(21)17-13-15-5-3-4-6-16(15)22-17/h3-7,13H,8-12H2,1-2H3
• InChIKey: KSGSZELFEQVTID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.216722
• LogD (pH = 7.4): 1.4509538
• Log P: 2.8840523
• 摩尔折射率: 93.6971 cm^3
• 极化性: 36.494015 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 3.64
• LOG S: -4.6
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4