1-(4-benzylpiperazin-1-yl)-3-[1-(thiophen-3-ylmethyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 740193
• 分子式: C24H33N3OS
• 平均质量: 411.60332
• 单一同位素质量: 411.23443369
• SMILES: N1(C(=O)CCC2CN(Cc3cscc3)CCC2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)Cc1cscc1
• InChI: InChI=1S/C24H33N3OS/c28-24(27-14-12-25(13-15-27)17-21-5-2-1-3-6-21)9-8-22-7-4-11-26(18-22)19-23-10-16-29-20-23/h1-3,5-6,10,16,20,22H,4,7-9,11-15,17-19H2
• InChIKey: NWGUWXVIWIMIOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazin-1-yl)-3-[1-(thiophen-3-ylmethyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(4-benzylpiperazin-1-yl)-3-[1-(thiophen-3-ylmethyl)piperidin-3-yl]propan-1-one
• 别名: 1-benzyl-4-{3-[1-(3-thienylmethyl)-3-piperidinyl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0045711
• LogD (pH = 7.4): 2.106941
• Log P: 3.6913214
• 摩尔折射率: 121.4658 cm^3
• 极化性: 47.160538 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.11
• LOG S: -2.7
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7