1-(2-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}ethyl)-4-(2,2-dimethyloxane-4-carbonyl)piperazine

• ChemBase编号: 849191
• 分子式: C33H47N3O3
• 平均质量: 533.74458
• 单一同位素质量: 533.36174238
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)N1CCN(CC1)CCOc1ccc(cc1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C33H47N3O3/c1-33(2)25-30(14-22-39-33)32(37)36-19-17-34(18-20-36)21-23-38-31-10-8-29(9-11-31)26-35-15-12-28(13-16-35)24-27-6-4-3-5-7-27/h3-11,28,30H,12-26H2,1-2H3
• InChIKey: VXZOUASWIWOVNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}ethyl)-4-(2,2-dimethyloxane-4-carbonyl)piperazine
• IUPAC传统名: 1-(2-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}ethyl)-4-(2,2-dimethyloxane-4-carbonyl)piperazine
• 别名: 1-(2-{4-[(4-benzyl-1-piperidinyl)methyl]phenoxy}ethyl)-4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.33355454
• LogD (pH = 7.4): 3.0557775
• Log P: 4.683545
• 摩尔折射率: 158.5986 cm^3
• 极化性: 61.977406 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 5.31
• LOG S: -4.56
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 9