2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 693360
• 分子式: C29H37N5O2S
• 平均质量: 519.70138
• 单一同位素质量: 519.26679645
• SMILES: C(=O)(N1CC(COc2ccc(CN3CCN(Cc4cnccc4)CC3)cc2)CCC1)Cc1nc(sc1)C
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1)Cc1csc(n1)C
• InChI: InChI=1S/C29H37N5O2S/c1-23-31-27(22-37-23)16-29(35)34-11-3-5-26(20-34)21-36-28-8-6-24(7-9-28)18-32-12-14-33(15-13-32)19-25-4-2-10-30-17-25/h2,4,6-10,17,22,26H,3,5,11-16,18-21H2,1H3
• InChIKey: LPOJRFXMTQDKGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]ethanone
• 别名: 1-[4-({1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-piperidinyl}methoxy)benzyl]-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5422045
• LogD (pH = 7.4): 2.2871623
• Log P: 2.8687973
• 摩尔折射率: 148.0102 cm^3
• 极化性: 57.405174 Å^3
• 极化表面积: 61.8 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: 6
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.31
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9