3-[4-(3-methylphenyl)piperazin-1-yl]-N-(thiolan-3-yl)propanamide

• ChemBase编号: 403447
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NC2CCSC2)CC1
• Canonical SMILES: O=C(NC1CSCC1)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C18H27N3OS/c1-15-3-2-4-17(13-15)21-10-8-20(9-11-21)7-5-18(22)19-16-6-12-23-14-16/h2-4,13,16H,5-12,14H2,1H3,(H,19,22)
• InChIKey: UMDZQCQVZCLWOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-(thiolan-3-yl)propanamide
• IUPAC传统名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-(thiolan-3-yl)propanamide
• 别名: 3-[4-(3-methylphenyl)-1-piperazinyl]-N-(tetrahydro-3-thienyl)propanamide

理论计算性质

JChem

• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.781421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32396305
• LogD (pH = 7.4): 1.4464406
• Log P: 2.2103531
• 摩尔折射率: 98.8225 cm^3
• 极化性: 37.831264 Å^3

Provided by Chembridge

• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.32