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

• ChemBase编号: 485959
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CCC2CN(C/C=C/c3ccc(cc3)OC)CCC2)CCOCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C22H32N2O3/c1-26-21-9-6-19(7-10-21)4-2-12-23-13-3-5-20(18-23)8-11-22(25)24-14-16-27-17-15-24/h2,4,6-7,9-10,20H,3,5,8,11-18H2,1H3/b4-2+
• InChIKey: CFGBUUGWQBSBRB-DUXPYHPUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35854533
• LogD (pH = 7.4): 1.3791474
• Log P: 2.5730305
• 摩尔折射率: 109.5536 cm^3
• 极化性: 42.2706 Å^3
• 极化表面积: 42.01 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: 3.0
• LOG S: -4.48
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7