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

• ChemBase编号: 521261
• 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(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCc1csc(n1)C
• InChI: InChI=1S/C22H31N5OS/c1-17-25-20(16-29-17)13-24-22(28)19-5-3-9-27(15-19)21-6-10-26(11-7-21)14-18-4-2-8-23-12-18/h2,4,8,12,16,19,21H,3,5-7,9-11,13-15H2,1H3,(H,24,28)
• InChIKey: XSRBMNHRWACLKC-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-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1447315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6211154
• LogD (pH = 7.4): -1.6999345
• Log P: 0.95733035
• 摩尔折射率: 116.5812 cm^3
• 极化性: 45.29709 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