1-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]-N-cyclopropylpiperidine-4-carboxamide

• ChemBase编号: 605147
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c12c(CN3CCC(N4CCC(C(=O)NC5CC5)CC4)CC3)cccc1non2
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc2c1non2)NC1CC1
• InChI: InChI=1S/C21H29N5O2/c27-21(22-17-4-5-17)15-6-12-26(13-7-15)18-8-10-25(11-9-18)14-16-2-1-3-19-20(16)24-28-23-19/h1-3,15,17-18H,4-14H2,(H,22,27)
• InChIKey: PPWCRIBRJYTQLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]-N-cyclopropylpiperidine-4-carboxamide
• IUPAC传统名: 1-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]-N-cyclopropylpiperidine-4-carboxamide
• 别名: 1'-(2,1,3-benzoxadiazol-4-ylmethyl)-N-cyclopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.848406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6067302
• LogD (pH = 7.4): -1.2815919
• Log P: 1.24688
• 摩尔折射率: 108.4406 cm^3
• 极化性: 42.666344 Å^3
• 极化表面积: 74.5 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: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.78
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5