1-[(4-{[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-phenylpiperidine

• ChemBase编号: 495895
• 分子式: C30H36N2O2S
• 平均质量: 488.68404
• 单一同位素质量: 488.2497494
• SMILES: C(=O)(c1c(ccs1)C)N1CC(COc2ccc(CN3CCC(CC3)c3ccccc3)cc2)CCC1
• Canonical SMILES: Cc1ccsc1C(=O)N1CCCC(C1)COc1ccc(cc1)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C30H36N2O2S/c1-23-15-19-35-29(23)30(33)32-16-5-6-25(21-32)22-34-28-11-9-24(10-12-28)20-31-17-13-27(14-18-31)26-7-3-2-4-8-26/h2-4,7-12,15,19,25,27H,5-6,13-14,16-18,20-22H2,1H3
• InChIKey: LQQYPBZJZURPEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-phenylpiperidine
• IUPAC传统名: 1-[(4-{[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-phenylpiperidine
• 别名: 1-[(3-methyl-2-thienyl)carbonyl]-3-({4-[(4-phenyl-1-piperidinyl)methyl]phenoxy}methyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8673556
• LogD (pH = 7.4): 4.4642467
• Log P: 6.0644956
• 摩尔折射率: 144.8926 cm^3
• 极化性: 55.54569 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.86
• LOG S: -7.03
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7