methyl(thiophen-3-ylmethyl)[(3-{[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl]amine

• ChemBase编号: 364131
• 分子式: C28H34N2O5S
• 平均质量: 510.64496
• 单一同位素质量: 510.2188432
• SMILES: C(=O)(c1cc(c(c(c1)OC)OC)OC)N1CCC(Oc2cc(CN(Cc3cscc3)C)ccc2)CC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CCC(CC1)Oc1cccc(c1)CN(Cc1cscc1)C
• InChI: InChI=1S/C28H34N2O5S/c1-29(18-21-10-13-36-19-21)17-20-6-5-7-24(14-20)35-23-8-11-30(12-9-23)28(31)22-15-25(32-2)27(34-4)26(16-22)33-3/h5-7,10,13-16,19,23H,8-9,11-12,17-18H2,1-4H3
• InChIKey: QHFMCPGZJOVNPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(thiophen-3-ylmethyl)[(3-{[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl]amine
• IUPAC传统名: methyl(thiophen-3-ylmethyl)[(3-{[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl]amine
• 别名: N-methyl-1-(3-thienyl)-N-(3-{[1-(3,4,5-trimethoxybenzoyl)-4-piperidinyl]oxy}benzyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3213489
• LogD (pH = 7.4): 3.0941129
• Log P: 3.8967476
• 摩尔折射率: 142.5647 cm^3
• 极化性: 54.76255 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.57
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 7