(1-benzothiophen-2-ylmethyl)({4-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)methylamine

• ChemBase编号: 384521
• 分子式: C29H36N2O2S
• 平均质量: 476.67334
• 单一同位素质量: 476.2497494
• SMILES: c1(sc2c(c1)cccc2)CN(Cc1ccc(OC2CCN(C(=O)C3CCCCC3)CC2)cc1)C
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C29H36N2O2S/c1-30(21-27-19-24-9-5-6-10-28(24)34-27)20-22-11-13-25(14-12-22)33-26-15-17-31(18-16-26)29(32)23-7-3-2-4-8-23/h5-6,9-14,19,23,26H,2-4,7-8,15-18,20-21H2,1H3
• InChIKey: GFYUAHQQFYIZLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.766467
• LogD (pH = 7.4): 4.4399533
• Log P: 5.8571115
• 摩尔折射率: 139.7252 cm^3
• 极化性: 55.69283 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: 4.99
• LOG S: -5.77
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7