(1-benzothiophen-2-ylmethyl)[(4-{[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl]methylamine

• ChemBase编号: 700652
• 分子式: C31H34N2O4S
• 平均质量: 530.67766
• 单一同位素质量: 530.22392858
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(CN(Cc3sc4c(c3)cccc4)C)cc2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCC(CC1)Oc1ccc(cc1)CN(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C31H34N2O4S/c1-32(21-26-19-23-7-4-5-10-29(23)38-26)20-22-11-13-24(14-12-22)37-25-15-17-33(18-16-25)31(34)27-8-6-9-28(35-2)30(27)36-3/h4-14,19,25H,15-18,20-21H2,1-3H3
• InChIKey: TWXCJSFSVPOJNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)[(4-{[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl]methylamine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)[(4-{[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl]methylamine
• 别名: (1-benzothien-2-ylmethyl)(4-{[1-(2,3-dimethoxybenzoyl)-4-piperidinyl]oxy}benzyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1917982
• LogD (pH = 7.4): 3.865283
• Log P: 5.282441
• 摩尔折射率: 152.1199 cm^3
• 极化性: 59.760853 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.66
• LOG S: -5.62
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7