3-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 668299
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: N1(C(=O)CCC2CCN(Cc3c(OCC)cccc3)CC2)CCN(CC1)c1ccccc1
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)CCC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H37N3O2/c1-2-32-26-11-7-6-8-24(26)22-28-16-14-23(15-17-28)12-13-27(31)30-20-18-29(19-21-30)25-9-4-3-5-10-25/h3-11,23H,2,12-22H2,1H3
• InChIKey: PJGWKYNMKUYJRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-{3-[1-(2-ethoxybenzyl)-4-piperidinyl]propanoyl}-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1593181
• LogD (pH = 7.4): 2.8637803
• Log P: 4.1987095
• 摩尔折射率: 131.5347 cm^3
• 极化性: 50.654697 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.48
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6