N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 584660
• 分子式: C21H32N4OS
• 平均质量: 388.56998
• 单一同位素质量: 388.22968266
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)Nc1c(c(N2CCCC2)ccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Nc1cccc(c1C)N1CCCC1
• InChI: InChI=1S/C21H32N4OS/c1-17-19(5-4-6-20(17)24-9-2-3-10-24)22-21(26)25-11-7-18(8-12-25)23-13-15-27-16-14-23/h4-6,18H,2-3,7-16H2,1H3,(H,22,26)
• InChIKey: KHNUSDHOTVMEBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• 别名: N-(2-methyl-3-pyrrolidin-1-ylphenyl)-4-thiomorpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.498454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25097948
• LogD (pH = 7.4): 1.5395072
• Log P: 2.7399905
• 摩尔折射率: 117.2131 cm^3
• 极化性: 43.74858 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.46
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3