(1-{[methyl({[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})amino]methyl}cyclopentyl)methanol

• ChemBase编号: 314544
• 分子式: C19H32N2OS
• 平均质量: 336.53518
• 单一同位素质量: 336.22353465
• SMILES: s1c(ccc1CN(CC1(CO)CCCC1)C)CN1CCCCC1
• Canonical SMILES: OCC1(CCCC1)CN(Cc1ccc(s1)CN1CCCCC1)C
• InChI: InChI=1S/C19H32N2OS/c1-20(15-19(16-22)9-3-4-10-19)13-17-7-8-18(23-17)14-21-11-5-2-6-12-21/h7-8,22H,2-6,9-16H2,1H3
• InChIKey: UGJQBQTWFWVGQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[methyl({[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})amino]methyl}cyclopentyl)methanol
• IUPAC传统名: (1-{[methyl({[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})amino]methyl}cyclopentyl)methanol
• 别名: {1-[(methyl{[5-(piperidin-1-ylmethyl)-2-thienyl]methyl}amino)methyl]cyclopentyl}methanol

理论计算性质

JChem

• Acid pKa: 15.07134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6158135
• LogD (pH = 7.4): 0.6779089
• Log P: 3.5186706
• 摩尔折射率: 99.2762 cm^3
• 极化性: 38.817265 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.25
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7