3-(1-methylpiperidin-3-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 476143
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: N(C(=O)CCC1CN(CCC1)C)(Cc1sc(cc1)C)Cc1ncccc1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N(Cc1ccc(s1)C)Cc1ccccn1
• InChI: InChI=1S/C21H29N3OS/c1-17-8-10-20(26-17)16-24(15-19-7-3-4-12-22-19)21(25)11-9-18-6-5-13-23(2)14-18/h3-4,7-8,10,12,18H,5-6,9,11,13-16H2,1-2H3
• InChIKey: NHEXIWJTIKTJIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-3-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 3-(1-methylpiperidin-3-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)propanamide
• 别名: 3-(1-methyl-3-piperidinyl)-N-[(5-methyl-2-thienyl)methyl]-N-(2-pyridinylmethyl)propanamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.86
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.22494918
• LogD (pH = 7.4): 1.7914573
• Log P: 3.4863014
• 摩尔折射率: 107.577 cm^3
• 极化性: 41.69419 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3