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

• ChemBase编号: 821699
• 分子式: C23H27ClN4OS
• 平均质量: 443.00468
• 单一同位素质量: 442.15941018
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN1C[C@H]([C@H](N2CCN(c3ncccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)Cc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C23H27ClN4OS/c24-23-17-5-1-2-6-20(17)30-21(23)16-26-10-8-18(19(29)15-26)27-11-13-28(14-12-27)22-7-3-4-9-25-22/h1-7,9,18-19,29H,8,10-16H2/t18-,19-/m1/s1
• InChIKey: YWOFLDYFUIFTFI-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.371635
• LogD (pH = 7.4): 2.886909
• Log P: 3.9786878
• 摩尔折射率: 123.7831 cm^3
• 极化性: 48.848816 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: 3.75
• LOG S: -4.13
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4