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

• ChemBase编号: 829654
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(C(=O)CCC2CCN(Cc3cc(OCC)ccc3)CC2)CCN(CC1)CC
• Canonical SMILES: CCOc1cccc(c1)CN1CCC(CC1)CCC(=O)N1CCN(CC1)CC
• InChI: InChI=1S/C23H37N3O2/c1-3-24-14-16-26(17-15-24)23(27)9-8-20-10-12-25(13-11-20)19-21-6-5-7-22(18-21)28-4-2/h5-7,18,20H,3-4,8-17,19H2,1-2H3
• InChIKey: GTGJXZAOHHENTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3269064
• LogD (pH = 7.4): 0.85813594
• Log P: 2.664397
• 摩尔折射率: 115.7848 cm^3
• 极化性: 45.120583 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: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -1.82
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5