3-[5-({methyl[1-(2-phenylethyl)piperidin-3-yl]amino}methyl)thiophen-3-yl]prop-2-yn-1-ol

• ChemBase编号: 561401
• 分子式: C22H28N2OS
• 平均质量: 368.53552
• 单一同位素质量: 368.19223453
• SMILES: c1(scc(C#CCO)c1)CN(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: OCC#Cc1csc(c1)CN(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C22H28N2OS/c1-23(17-22-15-20(18-26-22)9-6-14-25)21-10-5-12-24(16-21)13-11-19-7-3-2-4-8-19/h2-4,7-8,15,18,21,25H,5,10-14,16-17H2,1H3
• InChIKey: VGQZJFRUXCXYDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({methyl[1-(2-phenylethyl)piperidin-3-yl]amino}methyl)thiophen-3-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-[5-({methyl[1-(2-phenylethyl)piperidin-3-yl]amino}methyl)thiophen-3-yl]prop-2-yn-1-ol
• 别名: 3-[5-({methyl[1-(2-phenylethyl)-3-piperidinyl]amino}methyl)-3-thienyl]-2-propyn-1-ol

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.091503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39248183
• LogD (pH = 7.4): 2.053322
• Log P: 4.0313616
• 摩尔折射率: 108.5363 cm^3
• 极化性: 42.439476 Å^3
• 极化表面积: 26.71 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.57
• 极化表面积: 26.71 Å^2