N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-1-(morpholin-4-yl)cyclohexane-1-carboxamide

• ChemBase编号: 534239
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: C(=O)(C1(N2CCOCC2)CCCCC1)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(C1(CCCCC1)N1CCOCC1)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H37N3O2/c29-24(25(10-4-1-5-11-25)28-13-15-30-16-14-28)26-22-9-6-12-27(19-22)23-17-20-7-2-3-8-21(20)18-23/h2-3,7-8,22-23H,1,4-6,9-19H2,(H,26,29)
• InChIKey: ZEMQRPQQCAOMMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-1-(morpholin-4-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-1-(morpholin-4-yl)cyclohexane-1-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-1-(4-morpholinyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.557464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4281446
• LogD (pH = 7.4): 2.2497578
• Log P: 3.4908025
• 摩尔折射率: 120.4978 cm^3
• 极化性: 47.204666 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.23
• LOG S: -3.23
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4