1-(4-benzylpiperidin-1-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propan-1-one

• ChemBase编号: 320998
• 分子式: C26H34N2O2S
• 平均质量: 438.62536
• 单一同位素质量: 438.23409934
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1)CCC1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C26H34N2O2S/c1-20-13-18-31-25(20)26(30)28-16-9-21(10-17-28)7-8-24(29)27-14-11-23(12-15-27)19-22-5-3-2-4-6-22/h2-6,13,18,21,23H,7-12,14-17,19H2,1H3
• InChIKey: WMPBITVQWJGSSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperidin-1-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(4-benzylpiperidin-1-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propan-1-one
• 别名: 4-benzyl-1-(3-{1-[(3-methyl-2-thienyl)carbonyl]-4-piperidinyl}propanoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.759989
• LogD (pH = 7.4): 4.7599893
• Log P: 4.7599893
• 摩尔折射率: 127.4211 cm^3
• 极化性: 48.635323 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.82
• LOG S: -6.19
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6