{1-[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]piperidin-4-yl}methanol

• ChemBase编号: 837900
• 分子式: C20H28N2OS
• 平均质量: 344.51412
• 单一同位素质量: 344.19223453
• SMILES: c1(sc2c(c1)cccc2)CN1CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C20H28N2OS/c23-15-16-7-10-22(11-8-16)18-5-3-9-21(13-18)14-19-12-17-4-1-2-6-20(17)24-19/h1-2,4,6,12,16,18,23H,3,5,7-11,13-15H2
• InChIKey: PIXGWHSTYZZFJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]piperidin-4-yl}methanol
• 别名: [1'-(1-benzothien-2-ylmethyl)-1,3'-bipiperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5749972
• LogD (pH = 7.4): 1.0058906
• Log P: 3.1859763
• 摩尔折射率: 101.4975 cm^3
• 极化性: 40.838448 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: 3.18
• LOG S: -2.94
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4