1-[4-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl](methyl)amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 434270
• 分子式: C22H28N2OS
• 平均质量: 368.53552
• 单一同位素质量: 368.19223453
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(Cc2cc(sc2)C(=O)C)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C1Cc2c(C1)cccc2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H28N2OS/c1-16(25)22-10-17(15-26-22)13-23(2)20-8-5-9-24(14-20)21-11-18-6-3-4-7-19(18)12-21/h3-4,6-7,10,15,20-21H,5,8-9,11-14H2,1-2H3
• InChIKey: NQBSVLAPRKAEAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl](methyl)amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl](methyl)amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-(4-{[[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl](methyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8090115
• LogD (pH = 7.4): 2.4838972
• Log P: 3.9821703
• 摩尔折射率: 109.4711 cm^3
• 极化性: 42.184578 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.97
• LOG S: -2.99
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5