N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide

• ChemBase编号: 816638
• 分子式: C27H40N2O2
• 平均质量: 424.6187
• 单一同位素质量: 424.30897853
• SMILES: N(C(=O)C1CCCCC1)(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(C1CCCCC1)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H40N2O2/c30-27(22-7-2-1-3-8-22)29(20-26-11-6-16-31-26)19-21-12-14-28(15-13-21)25-17-23-9-4-5-10-24(23)18-25/h4-5,9-10,21-22,25-26H,1-3,6-8,11-20H2
• InChIKey: MNZHCPLOVPKGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.158172
• LogD (pH = 7.4): 2.4242616
• Log P: 4.5493517
• 摩尔折射率: 126.3327 cm^3
• 极化性: 49.36685 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.59
• LOG S: -4.8
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6