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

• ChemBase编号: 821911
• 分子式: C22H31N5OS
• 平均质量: 413.57944
• 单一同位素质量: 413.22493164
• SMILES: n1c(csc1C)CNC(=O)C1CN(C2CCN(CC2)Cc2ccncc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCc1csc(n1)C
• InChI: InChI=1S/C22H31N5OS/c1-17-25-20(16-29-17)13-24-22(28)19-3-2-10-27(15-19)21-6-11-26(12-7-21)14-18-4-8-23-9-5-18/h4-5,8-9,16,19,21H,2-3,6-7,10-15H2,1H3,(H,24,28)
• InChIKey: NKCHCIGXTGOBHU-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-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.159108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.710443
• LogD (pH = 7.4): -1.7284921
• Log P: 0.95733035
• 摩尔折射率: 116.5812 cm^3
• 极化性: 45.296837 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