1-(pyridin-2-yl)-4-[(3-{[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl]piperazine

• ChemBase编号: 787701
• 分子式: C31H38N4O5
• 平均质量: 546.65722
• 单一同位素质量: 546.28422034
• SMILES: c1(C(=O)N2CCC(Oc3cc(CN4CCN(c5ncccc5)CC4)ccc3)CC2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C31H38N4O5/c1-37-27-11-10-26(29(38-2)30(27)39-3)31(36)35-15-12-24(13-16-35)40-25-8-6-7-23(21-25)22-33-17-19-34(20-18-33)28-9-4-5-14-32-28/h4-11,14,21,24H,12-13,15-20,22H2,1-3H3
• InChIKey: MIMAPKJJDQFDPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-yl)-4-[(3-{[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl]piperazine
• IUPAC传统名: 1-(pyridin-2-yl)-4-[(3-{[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl]piperazine
• 别名: 1-(2-pyridinyl)-4-(3-{[1-(2,3,4-trimethoxybenzoyl)-4-piperidinyl]oxy}benzyl)piperazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.4315338
• LogD (pH = 7.4): 3.1936622
• Log P: 3.5068574
• 摩尔折射率: 155.5515 cm^3
• 极化性: 59.310093 Å^3
• 极化表面积: 76.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.65
• LOG S: -5.11
• 极化表面积: 76.6 Å^2
• 可自由旋转的化学键: 6