3-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 446072
• 分子式: C23H34N2O3S
• 平均质量: 418.59266
• 单一同位素质量: 418.22901396
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C23H34N2O3S/c1-23(2,27)12-9-20-6-7-21(29-20)17-25-13-10-18(11-14-25)5-8-22(26)24-16-19-4-3-15-28-19/h6-7,18-19,27H,3-5,8,10-11,13-17H2,1-2H3,(H,24,26)
• InChIKey: WRWWTTZALOXIEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-(1-{[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]methyl}-4-piperidinyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.645944
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19070365
• LogD (pH = 7.4): 1.4797899
• Log P: 2.9052126
• 摩尔折射率: 115.3111 cm^3
• 极化性: 45.463486 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -5.22
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9