1-({1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-yl}amino)-3-(3-methoxyphenoxy)propan-2-ol

• ChemBase编号: 465662
• 分子式: C28H40N4O4
• 平均质量: 496.6416
• 单一同位素质量: 496.30495578
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(NCC(COc3cc(OC)ccc3)O)CC2)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCC(COc1cccc(c1)OC)O
• InChI: InChI=1S/C28H40N4O4/c1-3-30-15-17-32(18-16-30)28(34)22-7-9-24(10-8-22)31-13-11-23(12-14-31)29-20-25(33)21-36-27-6-4-5-26(19-27)35-2/h4-10,19,23,25,29,33H,3,11-18,20-21H2,1-2H3
• InChIKey: LJZQWSOBMXVXGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-yl}amino)-3-(3-methoxyphenoxy)propan-2-ol
• IUPAC传统名: 1-({1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-yl}amino)-3-(3-methoxyphenoxy)propan-2-ol
• 别名: 1-[(1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-4-piperidinyl)amino]-3-(3-methoxyphenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.087865
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7889676
• LogD (pH = 7.4): -0.27554315
• Log P: 2.0830112
• 摩尔折射率: 143.2914 cm^3
• 极化性: 55.084923 Å^3
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.04
• LOG S: -3.69
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 8