N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase编号: 536247
• 分子式: C22H30N4O2S
• 平均质量: 414.5642
• 单一同位素质量: 414.20894722
• SMILES: c1(ncccn1)SCC(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)CSc1ncccn1)C
• InChI: InChI=1S/C22H30N4O2S/c1-25(21(27)17-29-22-23-11-6-12-24-22)15-18-7-5-13-26(16-18)14-10-19-8-3-4-9-20(19)28-2/h3-4,6,8-9,11-12,18H,5,7,10,13-17H2,1-2H3
• InChIKey: SQVQCNIOUJAYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-(2-pyrimidinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 18.764528
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6228174
• LogD (pH = 7.4): 0.99656785
• Log P: 2.5482242
• 摩尔折射率: 119.2761 cm^3
• 极化性: 45.916187 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 3.38
• LOG S: -3.38
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8