3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 513952
• 分子式: C25H31N5OS
• 平均质量: 449.61154
• 单一同位素质量: 449.22493164
• SMILES: c12c(nsn1)ccc(c2)CN1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C25H31N5OS/c31-25(30-16-14-29(15-17-30)22-4-2-1-3-5-22)9-7-20-10-12-28(13-11-20)19-21-6-8-23-24(18-21)27-32-26-23/h1-6,8,18,20H,7,9-17,19H2
• InChIKey: VPMRBGXJAHIZLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 5-({4-[3-oxo-3-(4-phenyl-1-piperazinyl)propyl]-1-piperidinyl}methyl)-2,1,3-benzothiadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4732678
• LogD (pH = 7.4): 3.2507076
• Log P: 4.143202
• 摩尔折射率: 130.8053 cm^3
• 极化性: 50.747063 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.11
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6