N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N,2,2-trimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 468599
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C23H30N2O3/c1-23(2)14-20(26)13-21(28-23)22(27)24(3)18-9-6-10-25(15-18)19-11-16-7-4-5-8-17(16)12-19/h4-5,7-8,13,18-19H,6,9-12,14-15H2,1-3H3
• InChIKey: KUONBJJBDBCCIP-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]-N,2,2-trimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N,6,6-trimethyl-4-oxo-5H-pyran-2-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N,2,2-trimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 18.3735
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20446114
• LogD (pH = 7.4): 1.9759805
• Log P: 2.7557828
• 摩尔折射率: 111.2673 cm^3
• 极化性: 42.55002 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -3.54
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3