1-(1-cyclohexanecarbonylpiperidin-4-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 657333
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: N1(C(=O)C2CCCCC2)CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)C1CCCCC1)NCC1CCCO1
• InChI: InChI=1S/C23H39N3O3/c27-22(24-17-21-7-4-16-29-21)18-8-12-25(13-9-18)20-10-14-26(15-11-20)23(28)19-5-2-1-3-6-19/h18-21H,1-17H2,(H,24,27)
• InChIKey: FQXFPAJURUUDLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexanecarbonylpiperidin-4-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(1-cyclohexanecarbonylpiperidin-4-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(cyclohexylcarbonyl)-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.849002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8436831
• LogD (pH = 7.4): -0.3868672
• Log P: 1.4658053
• 摩尔折射率: 114.2681 cm^3
• 极化性: 44.816505 Å^3
• 极化表面积: 61.88 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: 0.26
• LOG S: -3.23
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5