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

• ChemBase编号: 388127
• 分子式: C22H31N5OS
• 平均质量: 413.57944
• 单一同位素质量: 413.22493164
• SMILES: N1(CC(C(=O)NCCc2nccs2)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCCc1nccs1
• InChI: InChI=1S/C22H31N5OS/c28-22(25-9-5-21-24-10-14-29-21)19-4-2-11-27(17-19)20-6-12-26(13-7-20)16-18-3-1-8-23-15-18/h1,3,8,10,14-15,19-20H,2,4-7,9,11-13,16-17H2,(H,25,28)
• InChIKey: MKCZFCDSNKWPPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 116.6891 cm^3
• 极化性: 45.38092 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.408101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5199265
• LogD (pH = 7.4): -1.654048
• Log P: 1.0629729

Provided by Chembridge

• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.04