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

• ChemBase编号: 576349
• 分子式: C22H31N5OS
• 平均质量: 413.57944
• 单一同位素质量: 413.22493164
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(Cc1nccs1)C
• Canonical SMILES: O=C(N(Cc1nccs1)C)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H31N5OS/c1-25(17-21-24-9-13-29-21)22(28)19-5-3-10-27(16-19)20-6-11-26(12-7-20)15-18-4-2-8-23-14-18/h2,4,8-9,13-14,19-20H,3,5-7,10-12,15-17H2,1H3
• InChIKey: SMTKPQKTYIHMCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5410488
• LogD (pH = 7.4): -1.5956898
• Log P: 1.0496362
• 摩尔折射率: 116.8864 cm^3
• 极化性: 45.381092 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 1.45
• LOG S: -2.15
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6