(3S,4R)-4-(3-methylthiophen-2-yl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-ol

• ChemBase编号: 735676
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: c1([C@H]2[C@@H](CN(C3CCN(CC3)Cc3ncccc3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H29N3OS/c1-16-8-13-26-21(16)19-7-12-24(15-20(19)25)18-5-10-23(11-6-18)14-17-4-2-3-9-22-17/h2-4,8-9,13,18-20,25H,5-7,10-12,14-15H2,1H3/t19-,20-/m1/s1
• InChIKey: PKULFVQIMZTEDJ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-ol
• 别名: (3S*,4R*)-4-(3-methyl-2-thienyl)-1'-(pyridin-2-ylmethyl)-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.352041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3469146
• LogD (pH = 7.4): 0.57925075
• Log P: 2.5057902
• 摩尔折射率: 107.4291 cm^3
• 极化性: 41.82083 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -1.27
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4