3-(3,5-dimethylphenyl)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 453399
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: N1(C(=O)CCc2cc(cc(c2)C)C)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C27H37N3O2/c1-21-17-22(2)19-23(18-21)10-11-27(31)30-12-6-7-24(20-30)28-13-15-29(16-14-28)25-8-4-5-9-26(25)32-3/h4-5,8-9,17-19,24H,6-7,10-16,20H2,1-3H3
• InChIKey: DVXQWOPSMWOMHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylphenyl)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3,5-dimethylphenyl)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1-{1-[3-(3,5-dimethylphenyl)propanoyl]-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): 2.8554816
• LogD (pH = 7.4): 4.466841
• Log P: 4.7875924
• 摩尔折射率: 131.9067 cm^3
• 极化性: 50.50044 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: 3.94
• LOG S: -5.07
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5