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

• ChemBase编号: 665298
• 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)CCN1CC(CCC1)C)C
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C19H26N2OS/c1-15-6-5-10-21(13-15)11-9-19(22)20(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: HAKDYQIYGSXLNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.07666405
• LogD (pH = 7.4): 1.2454656
• Log P: 3.4938514
• 摩尔折射率: 96.7381 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: 4.26
• LOG S: -3.48
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5