1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(thiophen-2-yl)propan-1-one

• ChemBase编号: 593741
• 分子式: C17H25NO2S
• 平均质量: 307.4509
• 单一同位素质量: 307.16060005
• SMILES: N1(C(=O)CCc2sccc2)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCc1cccs1)CC1CC1
• InChI: InChI=1S/C17H25NO2S/c19-13-17(11-14-4-5-14)8-2-9-18(12-17)16(20)7-6-15-3-1-10-21-15/h1,3,10,14,19H,2,4-9,11-13H2
• InChIKey: BSNLLKPWEDAPSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(thiophen-2-yl)propan-1-one
• 别名: {3-(cyclopropylmethyl)-1-[3-(2-thienyl)propanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.069979
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6338525
• LogD (pH = 7.4): 2.6338527
• Log P: 2.6338527
• 摩尔折射率: 85.3609 cm^3
• 极化性: 33.293587 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.88
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6