1-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 351811
• 分子式: C23H32N4OS
• 平均质量: 412.59138
• 单一同位素质量: 412.22968266
• SMILES: N1(C2CCN(Cc3sc(cc3)C)CC2)CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H32N4OS/c1-18-5-6-22(29-18)17-26-12-9-21(10-13-26)27-14-7-19(8-15-27)23(28)25-16-20-4-2-3-11-24-20/h2-6,11,19,21H,7-10,12-17H2,1H3,(H,25,28)
• InChIKey: UGMZMLGHQLIILZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(5-methyl-2-thienyl)methyl]-N-(2-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.400446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6197846
• LogD (pH = 7.4): -0.11958867
• Log P: 2.5783076
• 摩尔折射率: 119.0323 cm^3
• 极化性: 46.17573 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: 1.41
• LOG S: -3.62
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6