[4-(oxan-2-ylmethyl)-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 583508
• 分子式: C22H36N2O2S
• 平均质量: 392.59844
• 单一同位素质量: 392.2497494
• SMILES: s1c(ccc1CN1CCC(CC2OCCCC2)(CC1)CO)CN1CCCC1
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(s1)CN1CCCC1)CC1CCCCO1
• InChI: InChI=1S/C22H36N2O2S/c25-18-22(15-19-5-1-4-14-26-19)8-12-24(13-9-22)17-21-7-6-20(27-21)16-23-10-2-3-11-23/h6-7,19,25H,1-5,8-18H2
• InChIKey: ONVCRYYDCOZBNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(oxan-2-ylmethyl)-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [4-(oxan-2-ylmethyl)-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl]methanol
• 别名: [1-{[5-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8234093
• LogD (pH = 7.4): 0.4700019
• Log P: 3.0249686
• 摩尔折射率: 113.3919 cm^3
• 极化性: 44.30206 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.74
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7