4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 365368
• 分子式: C28H39N3O2
• 平均质量: 449.62816
• 单一同位素质量: 449.3042275
• SMILES: N1(CC(CNC(=O)c2ccc(OC3CCN(CC3)CCc3ccccc3)cc2)CC1)C(C)C
• Canonical SMILES: CC(N1CCC(C1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C28H39N3O2/c1-22(2)31-19-13-24(21-31)20-29-28(32)25-8-10-26(11-9-25)33-27-14-17-30(18-15-27)16-12-23-6-4-3-5-7-23/h3-11,22,24,27H,12-21H2,1-2H3,(H,29,32)
• InChIKey: GAQKITLTSJGOAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(1-isopropyl-3-pyrrolidinyl)methyl]-4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.059846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7301466
• LogD (pH = 7.4): 0.15232065
• Log P: 3.7876093
• 摩尔折射率: 136.0517 cm^3
• 极化性: 52.594383 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.15
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8