1-(4-benzylpiperazin-1-yl)-3-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 454163
• 分子式: C25H35N3OS
• 平均质量: 425.6299
• 单一同位素质量: 425.25008376
• SMILES: c1(c(ccs1)C)CN1CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)Cc1sccc1C
• InChI: InChI=1S/C25H35N3OS/c1-21-11-17-30-24(21)20-27-12-5-8-23(19-27)9-10-25(29)28-15-13-26(14-16-28)18-22-6-3-2-4-7-22/h2-4,6-7,11,17,23H,5,8-10,12-16,18-20H2,1H3
• InChIKey: VEJYBVZVULSUJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazin-1-yl)-3-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-(4-benzylpiperazin-1-yl)-3-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}propan-1-one
• 别名: 1-benzyl-4-(3-{1-[(3-methyl-2-thienyl)methyl]-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): -0.6334852
• LogD (pH = 7.4): 2.1594563
• Log P: 4.337182
• 摩尔折射率: 126.2911 cm^3
• 极化性: 48.92206 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: 4.56
• LOG S: -3.13
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7