N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 543735
• 分子式: C23H33N5OS
• 平均质量: 427.60602
• 单一同位素质量: 427.2405817
• SMILES: n1c(csc1C)CNC(=O)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: Cc1scc(n1)CNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C23H33N5OS/c1-17-4-3-5-20(25-17)15-27-10-8-22(9-11-27)28-12-6-19(7-13-28)23(29)24-14-21-16-30-18(2)26-21/h3-5,16,19,22H,6-15H2,1-2H3,(H,24,29)
• InChIKey: ZKFCGKWWOKHURI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: 1'-[(6-methyl-2-pyridinyl)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.165843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0023596
• LogD (pH = 7.4): -1.388845
• Log P: 1.014265
• 摩尔折射率: 120.8045 cm^3
• 极化性: 47.06239 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: 0.61
• LOG S: -3.38
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6