3-{[(5-methylthiophen-2-yl)methyl]({[1-(propan-2-yl)piperidin-4-yl]methyl})amino}propan-1-ol

• ChemBase编号: 654847
• 分子式: C18H32N2OS
• 平均质量: 324.52448
• 单一同位素质量: 324.22353465
• SMILES: N1(CCC(CN(Cc2sc(cc2)C)CCCO)CC1)C(C)C
• Canonical SMILES: OCCCN(Cc1ccc(s1)C)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H32N2OS/c1-15(2)20-10-7-17(8-11-20)13-19(9-4-12-21)14-18-6-5-16(3)22-18/h5-6,15,17,21H,4,7-14H2,1-3H3
• InChIKey: BDCHGVBPJPNJRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-methylthiophen-2-yl)methyl]({[1-(propan-2-yl)piperidin-4-yl]methyl})amino}propan-1-ol
• IUPAC传统名: 3-{[(1-isopropylpiperidin-4-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}propan-1-ol
• 别名: 3-{[(1-isopropylpiperidin-4-yl)methyl][(5-methyl-2-thienyl)methyl]amino}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.6258938
• LogD (pH = 7.4): -1.2724617
• Log P: 3.1040323
• 摩尔折射率: 97.1411 cm^3
• 极化性: 37.625343 Å^3
• 极化表面积: 26.71 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: 3.43
• LOG S: -3.49
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8