2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 482083
• 分子式: C28H29N5O2S
• 平均质量: 499.62716
• 单一同位素质量: 499.20419619
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)NCc1sccc1)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(NCc1cccs1)COc1ccc(cc1CN1CCN(CC1)c1ccccc1)c1ncccn1
• InChI: InChI=1S/C28H29N5O2S/c34-27(31-19-25-8-4-17-36-25)21-35-26-10-9-22(28-29-11-5-12-30-28)18-23(26)20-32-13-15-33(16-14-32)24-6-2-1-3-7-24/h1-12,17-18H,13-16,19-21H2,(H,31,34)
• InChIKey: RTDBDDCSIIWVEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: 2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-(thiophen-2-ylmethyl)acetamide
• 别名: 2-[2-[(4-phenyl-1-piperazinyl)methyl]-4-(2-pyrimidinyl)phenoxy]-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.375204
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.619096
• LogD (pH = 7.4): 4.237303
• Log P: 4.562357
• 摩尔折射率: 153.9939 cm^3
• 极化性: 55.202213 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.28
• LOG S: -5.61
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9