1-[(4-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 442447
• 分子式: C29H36N4O2S
• 平均质量: 504.68674
• 单一同位素质量: 504.25589741
• SMILES: c1(C(=O)N2CC(COc3ccc(CN4CCN(Cc5cnccc5)CC4)cc3)CCC2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCCC(C1)COc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C29H36N4O2S/c1-23-6-11-28(36-23)29(34)33-13-3-5-26(21-33)22-35-27-9-7-24(8-10-27)19-31-14-16-32(17-15-31)20-25-4-2-12-30-18-25/h2,4,6-12,18,26H,3,5,13-17,19-22H2,1H3
• InChIKey: YMPSNRJWIIAYFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(4-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[4-({1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinyl}methoxy)benzyl]-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9544308
• LogD (pH = 7.4): 3.6980486
• Log P: 4.279666
• 摩尔折射率: 146.6279 cm^3
• 极化性: 56.243687 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.96
• LOG S: -3.65
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8