3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclooctylpropanamide

• ChemBase编号: 540810
• 分子式: C34H50N4O2
• 平均质量: 546.7864
• 单一同位素质量: 546.39337686
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)NC2CCCCCCC2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)NC1CCCCCCC1)Cc1ccccc1
• InChI: InChI=1S/C34H50N4O2/c1-40-33-17-11-10-16-32(33)38-24-22-37(23-25-38)31-20-21-36(26-28-12-6-5-7-13-28)27-29(31)18-19-34(39)35-30-14-8-3-2-4-9-15-30/h5-7,10-13,16-17,29-31H,2-4,8-9,14-15,18-27H2,1H3,(H,35,39)/t29-,31+/m0/s1
• InChIKey: JXJKVZHWEJWVDU-IGYGKHONSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclooctylpropanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclooctylpropanamide
• 别名: 3-{(3S*,4R*)-1-benzyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}-N-cyclooctylpropanamide

理论计算性质

JChem

• Acid pKa: 15.951795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1897557
• LogD (pH = 7.4): 3.7609754
• Log P: 5.675378
• 摩尔折射率: 165.2825 cm^3
• 极化性: 64.35883 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 5.03
• LOG S: -5.89
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8