4-methyl-1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}azepan-4-ol

• ChemBase编号: 793493
• 分子式: C18H30N2OS
• 平均质量: 322.5086
• 单一同位素质量: 322.20788459
• SMILES: c1(cc(sc1)CN1CCC(O)(CCC1)C)CN1CCCCC1
• Canonical SMILES: CC1(O)CCCN(CC1)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C18H30N2OS/c1-18(21)6-5-10-20(11-7-18)14-17-12-16(15-22-17)13-19-8-3-2-4-9-19/h12,15,21H,2-11,13-14H2,1H3
• InChIKey: VCGJBBABIORHLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}azepan-4-ol
• IUPAC传统名: 4-methyl-1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}azepan-4-ol
• 别名: 4-methyl-1-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}azepan-4-ol

理论计算性质

JChem

• Acid pKa: 15.017536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2014287
• LogD (pH = 7.4): 0.02341732
• Log P: 2.7352858
• 摩尔折射率: 95.1824 cm^3
• 极化性: 36.97131 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.36
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4