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

• ChemBase编号: 643635
• 分子式: C26H38N2O3
• 平均质量: 426.59152
• 单一同位素质量: 426.28824309
• SMILES: N(C(=O)C1CCOCC1)(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(C1CCOCC1)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H38N2O3/c29-26(21-9-14-30-15-10-21)28(19-25-6-3-13-31-25)18-20-7-11-27(12-8-20)24-16-22-4-1-2-5-23(22)17-24/h1-2,4-5,20-21,24-25H,3,6-19H2
• InChIKey: APZWNRDAZOAMOP-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)oxane-4-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)oxane-4-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.53432256
• LogD (pH = 7.4): 0.7317651
• Log P: 2.8568554
• 摩尔折射率: 123.8812 cm^3
• 极化性: 48.2076 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.41
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6