(1-benzothiophen-2-ylmethyl)(methyl)[(4-{[1-(4-methylbenzoyl)piperidin-4-yl]oxy}phenyl)methyl]amine

• ChemBase编号: 524516
• 分子式: C30H32N2O2S
• 平均质量: 484.65228
• 单一同位素质量: 484.21844927
• SMILES: c1(sc2c(c1)cccc2)CN(Cc1ccc(OC2CCN(C(=O)c3ccc(cc3)C)CC2)cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCC(CC1)Oc1ccc(cc1)CN(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C30H32N2O2S/c1-22-7-11-24(12-8-22)30(33)32-17-15-27(16-18-32)34-26-13-9-23(10-14-26)20-31(2)21-28-19-25-5-3-4-6-29(25)35-28/h3-14,19,27H,15-18,20-21H2,1-2H3
• InChIKey: RWZOVQHMDCURKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.020562
• LogD (pH = 7.4): 4.694047
• Log P: 6.111205
• 摩尔折射率: 144.2347 cm^3
• 极化性: 56.523483 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: 5.27
• LOG S: -6.75
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7