[3-(cyclopropylmethyl)-1-(1,4-dithiepan-6-yl)piperidin-3-yl]methanol

• ChemBase编号: 519189
• 分子式: C15H27NOS2
• 平均质量: 301.51098
• 单一同位素质量: 301.15340649
• SMILES: N1(CC(CC2CC2)(CO)CCC1)C1CSCCSC1
• Canonical SMILES: OCC1(CCCN(C1)C1CSCCSC1)CC1CC1
• InChI: InChI=1S/C15H27NOS2/c17-12-15(8-13-2-3-13)4-1-5-16(11-15)14-9-18-6-7-19-10-14/h13-14,17H,1-12H2
• InChIKey: RIDZFKWSUAEWQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-(1,4-dithiepan-6-yl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-(1,4-dithiepan-6-yl)piperidin-3-yl]methanol
• 别名: [3-(cyclopropylmethyl)-1-(1,4-dithiepan-6-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.070784
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2031486
• LogD (pH = 7.4): 0.11997838
• Log P: 2.1687782
• 摩尔折射率: 87.0823 cm^3
• 极化性: 34.441776 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.61
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4