N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase编号: 632475
• 分子式: C24H33N3O2S
• 平均质量: 427.60272
• 单一同位素质量: 427.22934831
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)CSc1ccncc1
• Canonical SMILES: CCN(C(=O)CSc1ccncc1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C24H33N3O2S/c1-3-27(24(28)19-30-23-9-12-25-13-10-23)18-21-7-5-14-26(17-21)15-11-20-6-4-8-22(16-20)29-2/h4,6,8-10,12-13,16,21H,3,5,7,11,14-15,17-19H2,1-2H3
• InChIKey: YXRCXCFCBOKRMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-2-(4-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 18.84795
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31719798
• LogD (pH = 7.4): 1.4205961
• Log P: 2.932084
• 摩尔折射率: 125.2575 cm^3
• 极化性: 48.620846 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.18
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8