1-(3-{3-[(4-benzylpiperidin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 536462
• 分子式: C31H38N2O2S
• 平均质量: 502.71062
• 单一同位素质量: 502.26539947
• SMILES: C(=O)(N1CC(COc2cc(CN3CCC(Cc4ccccc4)CC3)ccc2)CCC1)Cc1sccc1
• Canonical SMILES: O=C(N1CCCC(C1)COc1cccc(c1)CN1CCC(CC1)Cc1ccccc1)Cc1cccs1
• InChI: InChI=1S/C31H38N2O2S/c34-31(21-30-12-6-18-36-30)33-15-5-10-28(23-33)24-35-29-11-4-9-27(20-29)22-32-16-13-26(14-17-32)19-25-7-2-1-3-8-25/h1-4,6-9,11-12,18,20,26,28H,5,10,13-17,19,21-24H2
• InChIKey: WLGIRAFRHPIRAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[(4-benzylpiperidin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(3-{3-[(4-benzylpiperidin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)-2-(thiophen-2-yl)ethanone
• 别名: 3-({3-[(4-benzyl-1-piperidinyl)methyl]phenoxy}methyl)-1-(2-thienylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8230288
• LogD (pH = 7.4): 4.4564004
• Log P: 5.975808
• 摩尔折射率: 148.5038 cm^3
• 极化性: 57.678814 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 5.71
• LOG S: -6.88
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9