1-(2-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}ethyl)-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperazine

• ChemBase编号: 600950
• 分子式: C31H41N5O2
• 平均质量: 515.68954
• 单一同位素质量: 515.32602558
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCN(CC1)CCOc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N1CCN(CC1)CCOc1ccc(cc1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C31H41N5O2/c1-25-22-30(33(2)32-25)31(37)36-18-16-34(17-19-36)20-21-38-29-10-8-28(9-11-29)24-35-14-12-27(13-15-35)23-26-6-4-3-5-7-26/h3-11,22,27H,12-21,23-24H2,1-2H3
• InChIKey: YROCNPGENKKYMU-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-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperazine
• IUPAC传统名: 1-(2-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}ethyl)-4-(2,5-dimethylpyrazole-3-carbonyl)piperazine
• 别名: 1-(2-{4-[(4-benzyl-1-piperidinyl)methyl]phenoxy}ethyl)-4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.30858132
• LogD (pH = 7.4): 2.291148
• Log P: 3.8987935
• 摩尔折射率: 164.8338 cm^3
• 极化性: 58.828747 Å^3
• 极化表面积: 53.84 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: 6
• 质子供体: 0
• Log P: 5.07
• LOG S: -5.16
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 9