(3R,4R)-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 713475
• 分子式: C23H34N4OS
• 平均质量: 414.60726
• 单一同位素质量: 414.24533273
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(Cc3sc(cc3)CC(C)C)CC2)O)CC1
• Canonical SMILES: CC(Cc1ccc(s1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C23H34N4OS/c1-18(2)15-19-6-7-20(29-19)16-25-10-8-21(22(28)17-25)26-11-13-27(14-12-26)23-5-3-4-9-24-23/h3-7,9,18,21-22,28H,8,10-17H2,1-2H3/t21-,22-/m1/s1
• InChIKey: LBYPOLHQIKVTSA-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-[(5-isobutyl-2-thienyl)methyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.22321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07427725
• LogD (pH = 7.4): 2.6299624
• Log P: 4.1010776
• 摩尔折射率: 121.4739 cm^3
• 极化性: 46.729706 Å^3
• 极化表面积: 42.84 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: 3.57
• LOG S: -3.88
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5