1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 842459
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CCN2OCCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)CCN1CCCCO1
• InChI: InChI=1S/C25H30N2O3/c28-23(12-15-27-14-1-2-16-30-27)26-13-4-6-20(17-26)25(29)22-11-10-19-9-8-18-5-3-7-21(22)24(18)19/h3,5,7,10-11,20H,1-2,4,6,8-9,12-17H2
• InChIKey: YIVDUBAKLDGSOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.310715
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.100164
• LogD (pH = 7.4): 3.1002867
• Log P: 3.1002884
• 摩尔折射率: 117.6563 cm^3
• 极化性: 46.603546 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 4.4
• LOG S: -2.98
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5