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

• ChemBase编号: 676513
• 分子式: C22H31N5OS
• 平均质量: 413.57944
• 单一同位素质量: 413.22493164
• SMILES: n1c(csc1C)CN1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H31N5OS/c1-17-25-20(16-29-17)15-26-11-7-21(8-12-26)27-10-4-5-18(14-27)22(28)24-13-19-6-2-3-9-23-19/h2-3,6,9,16,18,21H,4-5,7-8,10-15H2,1H3,(H,24,28)
• InChIKey: URKXBRXRFLQOHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7670286
• LogD (pH = 7.4): -1.5332725
• Log P: 1.0388023
• 摩尔折射率: 116.059 cm^3
• 极化性: 45.297916 Å^3
• 极化表面积: 61.36 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.6
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6