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

• ChemBase编号: 561780
• 分子式: C27H32N4O2S
• 平均质量: 476.63358
• 单一同位素质量: 476.22459728
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(Oc2cc(CN3CCN(c4ncccc4)CC3)ccc2)CC1
• Canonical SMILES: Cc1ccsc1C(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C27H32N4O2S/c1-21-10-18-34-26(21)27(32)31-12-8-23(9-13-31)33-24-6-4-5-22(19-24)20-29-14-16-30(17-15-29)25-7-2-3-11-28-25/h2-7,10-11,18-19,23H,8-9,12-17,20H2,1H3
• InChIKey: OMBXTMCXKJXXJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3308504
• LogD (pH = 7.4): 4.092979
• Log P: 4.4061737
• 摩尔折射率: 138.093 cm^3
• 极化性: 52.172646 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -5.7
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6