(3E)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}hex-3-en-1-one

• ChemBase编号: 508377
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)C/C=C/CC)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: CC/C=C/CC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C22H33N3O2/c1-3-4-5-12-22(26)25-13-8-9-19(18-25)23-14-16-24(17-15-23)20-10-6-7-11-21(20)27-2/h4-7,10-11,19H,3,8-9,12-18H2,1-2H3/b5-4+
• InChIKey: ZOKHRNSFPNGXHV-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}hex-3-en-1-one
• IUPAC传统名: (3E)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}hex-3-en-1-one
• 别名: 1-{1-[(3E)-3-hexenoyl]-3-piperidinyl}-4-(2-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1943246
• LogD (pH = 7.4): 2.818118
• Log P: 3.1541615
• 摩尔折射率: 112.0479 cm^3
• 极化性: 42.650738 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.97
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6