N-[(3-methoxyphenyl)methyl]-3-{1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 504123
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: N1(C(=O)CSC)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)CCC(=O)NCc1cccc(c1)OC
• InChI: InChI=1S/C19H28N2O3S/c1-24-17-7-3-5-16(11-17)12-20-18(22)9-8-15-6-4-10-21(13-15)19(23)14-25-2/h3,5,7,11,15H,4,6,8-10,12-14H2,1-2H3,(H,20,22)
• InChIKey: RLXCPEHYLPTIRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-{1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-{1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}propanamide
• 别名: N-(3-methoxybenzyl)-3-{1-[(methylthio)acetyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.457973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7984082
• LogD (pH = 7.4): 1.7984083
• Log P: 1.7984083
• 摩尔折射率: 102.0152 cm^3
• 极化性: 39.695526 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.63
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6