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

• ChemBase编号: 387707
• 分子式: C31H41N5O2S
• 平均质量: 547.75454
• 单一同位素质量: 547.29809658
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)N(Cc2ncsc2)C)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)N(Cc1cscn1)C)Cc1ccccc1
• InChI: InChI=1S/C31H41N5O2S/c1-33(22-27-23-39-24-32-27)31(37)13-12-26-21-34(20-25-8-4-3-5-9-25)15-14-28(26)35-16-18-36(19-17-35)29-10-6-7-11-30(29)38-2/h3-11,23-24,26,28H,12-22H2,1-2H3/t26-,28+/m0/s1
• InChIKey: HGFIVBSIYFGRKQ-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-(1,3-thiazol-4-ylmethyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide
• 别名: 3-{(3S*,4R*)-1-benzyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}-N-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8103817
• LogD (pH = 7.4): 1.7609795
• Log P: 3.6753836
• 摩尔折射率: 159.2618 cm^3
• 极化性: 61.3743 Å^3
• 极化表面积: 52.15 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: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.21
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 9