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

• ChemBase编号: 498923
• 分子式: C33H42N4O2
• 平均质量: 526.71218
• 单一同位素质量: 526.3307766
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)Nc2cc(ccc2)C)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)Nc1cccc(c1)C)Cc1ccccc1
• InChI: InChI=1S/C33H42N4O2/c1-26-9-8-12-29(23-26)34-33(38)16-15-28-25-35(24-27-10-4-3-5-11-27)18-17-30(28)36-19-21-37(22-20-36)31-13-6-7-14-32(31)39-2/h3-14,23,28,30H,15-22,24-25H2,1-2H3,(H,34,38)/t28-,30+/m0/s1
• InChIKey: GIHPBXQNSGSWCK-MFMCTBQISA-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-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-{(3S*,4R*)-1-benzyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.218669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0323381
• LogD (pH = 7.4): 3.6035573
• Log P: 5.5179596
• 摩尔折射率: 161.6659 cm^3
• 极化性: 61.709534 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: 4.62
• LOG S: -6.12
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8