1-[cyclohexyl(methyl)amino]-3-(3-{[(thiophen-3-ylmethyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 585629
• 分子式: C22H32N2O2S
• 平均质量: 388.56668
• 单一同位素质量: 388.21844927
• SMILES: c1(cscc1)CNCc1cc(OCC(CN(C2CCCCC2)C)O)ccc1
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CNCc1cscc1
• InChI: InChI=1S/C22H32N2O2S/c1-24(20-7-3-2-4-8-20)15-21(25)16-26-22-9-5-6-18(12-22)13-23-14-19-10-11-27-17-19/h5-6,9-12,17,20-21,23,25H,2-4,7-8,13-16H2,1H3
• InChIKey: YKNXGFCZBADCIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-(3-{[(thiophen-3-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-(3-{[(thiophen-3-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-(3-{[(3-thienylmethyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079611
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2598019
• LogD (pH = 7.4): 0.4603148
• Log P: 4.0664186
• 摩尔折射率: 112.4834 cm^3
• 极化性: 44.287346 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.54
• LOG S: -3.59
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 10