1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 665246
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(C(=O)CSc2ncccc2)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)CSc1ccccn1
• InChI: InChI=1S/C18H27N3O2S/c22-13-16-9-15(10-20-7-3-4-8-20)11-21(12-16)18(23)14-24-17-5-1-2-6-19-17/h1-2,5-6,15-16,22H,3-4,7-14H2/t15-,16-/m1/s1
• InChIKey: RDNZFHDJGHUWRE-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: [(3R*,5R*)-1-[(pyridin-2-ylthio)acetyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.429884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7093809
• LogD (pH = 7.4): -1.458064
• Log P: 0.689919
• 摩尔折射率: 98.8341 cm^3
• 极化性: 38.329453 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.9
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6