1-(2-methoxyphenyl)-4-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}piperazine

• ChemBase编号: 416759
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C26H33N3O3/c1-3-18-32-23-10-6-8-21(19-23)26(30)29-13-7-9-22(20-29)27-14-16-28(17-15-27)24-11-4-5-12-25(24)31-2/h3-6,8,10-12,19,22H,1,7,9,13-18,20H2,2H3
• InChIKey: ZTBKRIYKJCCPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-4-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}piperazine
• 别名: 1-{1-[3-(allyloxy)benzoyl]-3-piperidinyl}-4-(2-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1163166
• LogD (pH = 7.4): 3.6580856
• Log P: 3.9095943
• 摩尔折射率: 128.7978 cm^3
• 极化性: 49.017 Å^3
• 极化表面积: 45.25 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: 3.54
• LOG S: -4.43
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6