N-(1-benzothiophen-2-ylmethyl)-N-methyl-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 746555
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: c1(sc2c(c1)cccc2)CN(C(=O)CCC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C19H26N2OS/c1-20-11-5-6-15(13-20)9-10-19(22)21(2)14-17-12-16-7-3-4-8-18(16)23-17/h3-4,7-8,12,15H,5-6,9-11,13-14H2,1-2H3
• InChIKey: VGMSVGKAZBSKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-N-methyl-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-N-methyl-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-(1-benzothien-2-ylmethyl)-N-methyl-3-(1-methylpiperidin-3-yl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.10407035
• LogD (pH = 7.4): 1.6531341
• Log P: 3.347751
• 摩尔折射率: 96.8215 cm^3
• 极化性: 38.777588 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.34
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5