3-(2-methoxyphenyl)-1-[4-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 402097
• 分子式: C28H34N2O3S
• 平均质量: 478.64616
• 单一同位素质量: 478.22901396
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CCC(Oc2cc(CN(Cc3cscc3)C)ccc2)CC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCC(CC1)Oc1cccc(c1)CN(Cc1ccsc1)C
• InChI: InChI=1S/C28H34N2O3S/c1-29(20-23-14-17-34-21-23)19-22-6-5-8-26(18-22)33-25-12-15-30(16-13-25)28(31)11-10-24-7-3-4-9-27(24)32-2/h3-9,14,17-18,21,25H,10-13,15-16,19-20H2,1-2H3
• InChIKey: PWBQSQXHOKCPSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-1-[4-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-methoxyphenyl)-1-[4-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]propan-1-one
• 别名: 1-[3-({1-[3-(2-methoxyphenyl)propanoyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0614254
• LogD (pH = 7.4): 3.8341894
• Log P: 4.636824
• 摩尔折射率: 138.2907 cm^3
• 极化性: 53.61762 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.89
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9