3-(1-methylpiperidin-2-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 335560
• 分子式: C18H29N3OS
• 平均质量: 335.50736
• 单一同位素质量: 335.20313356
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CCN(Cc2sccc2)CC1
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H29N3OS/c1-19-9-3-2-5-16(19)7-8-18(22)21-12-10-20(11-13-21)15-17-6-4-14-23-17/h4,6,14,16H,2-3,5,7-13,15H2,1H3
• InChIKey: CTLCBMVHFJLVGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(1-methyl-2-piperidinyl)propanoyl]-4-(2-thienylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6113744
• LogD (pH = 7.4): 0.09939815
• Log P: 2.2288435
• 摩尔折射率: 96.5075 cm^3
• 极化性: 37.56179 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.52
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5