(3R,4R)-1-[(5-methylthiophen-2-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 748548
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(Cc3sc(cc3)C)CC2)O)CC1
• Canonical SMILES: Cc1ccc(s1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H28N4OS/c1-16-5-6-17(26-16)14-22-9-7-18(19(25)15-22)23-10-12-24(13-11-23)20-4-2-3-8-21-20/h2-6,8,18-19,25H,7,9-15H2,1H3/t18-,19-/m1/s1
• InChIKey: MLBOPNWBQLPXBV-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.160498
• LogD (pH = 7.4): 1.3785405
• Log P: 2.924921
• 摩尔折射率: 107.8003 cm^3
• 极化性: 41.203842 Å^3
• 极化表面积: 42.84 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: 2.11
• LOG S: -2.91
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4