1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(morpholin-4-yl)propan-1-one

• ChemBase编号: 828915
• 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)CCN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)CCN1CCOCC1
• InChI: InChI=1S/C25H30N2O3/c28-23(10-12-26-13-15-30-16-14-26)27-11-2-4-20(17-27)25(29)22-9-8-19-7-6-18-3-1-5-21(22)24(18)19/h1,3,5,8-9,20H,2,4,6-7,10-17H2
• InChIKey: YXKYQRDESDMWAN-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-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(morpholin-4-yl)propan-1-one
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[3-(4-morpholinyl)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): 1.8806915
• LogD (pH = 7.4): 2.818171
• Log P: 2.8629253
• 摩尔折射率: 118.2376 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: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -2.11
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5