3-methoxy-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 587911
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)CCOC)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H31N3O3/c1-25-15-9-20(24)23-10-3-4-18(16-23)22-13-11-21(12-14-22)17-5-7-19(26-2)8-6-17/h5-8,18H,3-4,9-16H2,1-2H3
• InChIKey: OWYUIBSCXPUKJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-methoxy-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1-(4-methoxyphenyl)-4-[1-(3-methoxypropanoyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.62312454
• LogD (pH = 7.4): 1.0781446
• Log P: 1.5447326
• 摩尔折射率: 103.6542 cm^3
• 极化性: 39.89643 Å^3
• 极化表面积: 45.25 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: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -1.32
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4