1-(4-chlorophenyl)-N-({1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide

• ChemBase编号: 357088
• 分子式: C22H25ClN4O2S
• 平均质量: 444.9775
• 单一同位素质量: 444.13867474
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)CSc2ncccn2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)CSc1ncccn1
• InChI: InChI=1S/C22H25ClN4O2S/c23-18-6-4-17(5-7-18)22(8-9-22)20(29)26-13-16-3-1-12-27(14-16)19(28)15-30-21-24-10-2-11-25-21/h2,4-7,10-11,16H,1,3,8-9,12-15H2,(H,26,29)
• InChIKey: RXNSVMABYQFIAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-({1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-({1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-({1-[(2-pyrimidinylthio)acetyl]-3-piperidinyl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.450659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7695742
• LogD (pH = 7.4): 2.7696378
• Log P: 2.7696385
• 摩尔折射率: 119.6198 cm^3
• 极化性: 46.153492 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -5.54
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7