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

• ChemBase编号: 557325
• 分子式: C23H31N3O2S
• 平均质量: 413.57614
• 单一同位素质量: 413.21369825
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(cc2)OC)CC1)C)CSc1ccncc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)CSc1ccncc1)C
• InChI: InChI=1S/C23H31N3O2S/c1-25(23(27)18-29-22-7-12-24-13-8-22)17-20-10-15-26(16-11-20)14-9-19-3-5-21(28-2)6-4-19/h3-8,12-13,20H,9-11,14-18H2,1-2H3
• InChIKey: FFBMANRVVAROFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.88
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8021088
• LogD (pH = 7.4): 0.8584367
• Log P: 2.5337193
• 摩尔折射率: 120.6077 cm^3
• 极化性: 46.77672 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.01
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8