1-(4-{[4-methoxy-3-({1-[4-(4-methylphenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 482491
• 分子式: C33H39N3O4
• 平均质量: 541.68046
• 单一同位素质量: 541.29405674
• SMILES: C(=O)(N1CCC(Oc2c(ccc(c2)CN2CCN(C(=O)C)CC2)OC)CC1)c1ccc(c2ccc(cc2)C)cc1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)c1ccc(cc1)c1ccc(cc1)C)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C33H39N3O4/c1-24-4-7-27(8-5-24)28-9-11-29(12-10-28)33(38)36-16-14-30(15-17-36)40-32-22-26(6-13-31(32)39-3)23-34-18-20-35(21-19-34)25(2)37/h4-13,22,30H,14-21,23H2,1-3H3
• InChIKey: WVTPAZOOWUQMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-methoxy-3-({1-[4-(4-methylphenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-methoxy-3-({1-[4-(4-methylphenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}piperazin-1-yl)ethanone
• 别名: 1-acetyl-4-[4-methoxy-3-({1-[(4'-methyl-4-biphenylyl)carbonyl]-4-piperidinyl}oxy)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0148227
• LogD (pH = 7.4): 3.9027998
• Log P: 3.9418356
• 摩尔折射率: 158.4186 cm^3
• 极化性: 62.04556 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.74
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6