3-{[(5-ethylpyridin-2-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}propan-1-ol

• ChemBase编号: 407583
• 分子式: C17H24N2OS
• 平均质量: 304.45026
• 单一同位素质量: 304.1609344
• SMILES: s1c(ccc1C)CN(Cc1ncc(cc1)CC)CCCO
• Canonical SMILES: OCCCN(Cc1ccc(s1)C)Cc1ccc(cn1)CC
• InChI: InChI=1S/C17H24N2OS/c1-3-15-6-7-16(18-11-15)12-19(9-4-10-20)13-17-8-5-14(2)21-17/h5-8,11,20H,3-4,9-10,12-13H2,1-2H3
• InChIKey: IRFPPFKXENUISP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-ethylpyridin-2-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}propan-1-ol
• IUPAC传统名: 3-{[(5-ethylpyridin-2-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}propan-1-ol
• 别名: 3-{[(5-ethylpyridin-2-yl)methyl][(5-methyl-2-thienyl)methyl]amino}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4086124
• LogD (pH = 7.4): 3.0406492
• Log P: 3.3895051
• 摩尔折射率: 89.2803 cm^3
• 极化性: 34.390285 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -1.82
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 8