1-[(3-{[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 641247
• 分子式: C27H33N5O2S
• 平均质量: 491.64822
• 单一同位素质量: 491.23549632
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C27H33N5O2S/c1-21-29-26(20-35-21)27(33)32-10-7-24(8-11-32)34-25-6-2-4-22(16-25)18-30-12-14-31(15-13-30)19-23-5-3-9-28-17-23/h2-6,9,16-17,20,24H,7-8,10-15,18-19H2,1H3
• InChIKey: LWPSBSRPWUCUDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(3-{[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[3-({1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}oxy)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): 0.09248624
• LogD (pH = 7.4): 1.829342
• Log P: 2.3864744
• 摩尔折射率: 139.2396 cm^3
• 极化性: 53.52233 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.0
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7