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

• ChemBase编号: 371023
• 分子式: C31H41N5O3
• 平均质量: 531.68894
• 单一同位素质量: 531.3209402
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)N(Cc2nocc2)C)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)N(Cc1ccon1)C)Cc1ccccc1
• InChI: InChI=1S/C31H41N5O3/c1-33(24-27-15-21-39-32-27)31(37)13-12-26-23-34(22-25-8-4-3-5-9-25)16-14-28(26)35-17-19-36(20-18-35)29-10-6-7-11-30(29)38-2/h3-11,15,21,26,28H,12-14,16-20,22-24H2,1-2H3/t26-,28+/m0/s1
• InChIKey: PWLGXQPSLANKGR-XTEPFMGCSA-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-methyl-N-(1,2-oxazol-3-ylmethyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)propanamide
• 别名: 3-{(3S*,4R*)-1-benzyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}-N-(3-isoxazolylmethyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1044855
• LogD (pH = 7.4): 1.4667339
• Log P: 3.3811362
• 摩尔折射率: 155.4954 cm^3
• 极化性: 59.582157 Å^3
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.09
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 9