1-(morpholin-4-yl)-3-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 433343
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C22H30N2O4/c1-2-13-28-20-7-3-6-19(16-20)22(26)24-10-4-5-18(17-24)8-9-21(25)23-11-14-27-15-12-23/h2-3,6-7,16,18H,1,4-5,8-15,17H2
• InChIKey: ROHHSJIFQBLYAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-3-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}propan-1-one
• 别名: 4-(3-{1-[3-(allyloxy)benzoyl]-3-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.05096
• LogD (pH = 7.4): 2.0509603
• Log P: 2.0509603
• 摩尔折射率: 108.7268 cm^3
• 极化性: 41.669903 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.63
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7