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

• ChemBase编号: 718351
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: C(=O)(C1CN(C2CCN(Cc3ncsc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cscn1)NC1CC1
• InChI: InChI=1S/C18H28N4OS/c23-18(20-15-3-4-15)14-2-1-7-22(10-14)17-5-8-21(9-6-17)11-16-12-24-13-19-16/h12-15,17H,1-11H2,(H,20,23)
• InChIKey: SPZCZFZKDFJROS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.776307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9001806
• LogD (pH = 7.4): -1.7332146
• Log P: 0.7930295
• 摩尔折射率: 96.896 cm^3
• 极化性: 37.804188 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.23
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5