1-{1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 467625
• 分子式: C23H32N4OS
• 平均质量: 412.59138
• 单一同位素质量: 412.22968266
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(Cc2c(ccs2)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1sccc1C)NCc1ccccn1
• InChI: InChI=1S/C23H32N4OS/c1-18-9-14-29-22(18)17-26-12-7-21(8-13-26)27-11-4-5-19(16-27)23(28)25-15-20-6-2-3-10-24-20/h2-3,6,9-10,14,19,21H,4-5,7-8,11-13,15-17H2,1H3,(H,25,28)
• InChIKey: XEYFGXJMIIGUHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.32479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7957366
• LogD (pH = 7.4): -0.3794707
• Log P: 2.6017756
• 摩尔折射率: 118.8632 cm^3
• 极化性: 46.172184 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.66
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6