methyl({[3-({1-[4-(4-methylphenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl})(thiophen-3-ylmethyl)amine

• ChemBase编号: 418659
• 分子式: C32H34N2O2S
• 平均质量: 510.68956
• 单一同位素质量: 510.23409934
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3cscc3)C)ccc2)CC1)c1ccc(c2ccc(cc2)C)cc1
• Canonical SMILES: CN(Cc1ccsc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc(cc1)c1ccc(cc1)C
• InChI: InChI=1S/C32H34N2O2S/c1-24-6-8-27(9-7-24)28-10-12-29(13-11-28)32(35)34-17-14-30(15-18-34)36-31-5-3-4-25(20-31)21-33(2)22-26-16-19-37-23-26/h3-13,16,19-20,23,30H,14-15,17-18,21-22H2,1-2H3
• InChIKey: FRTMLQDAVXGSKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-({1-[4-(4-methylphenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl})(thiophen-3-ylmethyl)amine
• IUPAC传统名: methyl({[3-({1-[4-(4-methylphenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl})(thiophen-3-ylmethyl)amine
• 别名: N-methyl-1-[3-({1-[(4'-methyl-4-biphenylyl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9550095
• LogD (pH = 7.4): 5.727773
• Log P: 6.530408
• 摩尔折射率: 153.3525 cm^3
• 极化性: 59.962708 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 5.78
• LOG S: -7.33
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8