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

• ChemBase编号: 327035
• 分子式: C19H25ClN4OS
• 平均质量: 392.946
• 单一同位素质量: 392.14376012
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(Cc3sc(cc3)Cl)CC2)O)CC1
• Canonical SMILES: Clc1ccc(s1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H25ClN4OS/c20-18-5-4-15(26-18)13-22-8-6-16(17(25)14-22)23-9-11-24(12-10-23)19-3-1-2-7-21-19/h1-5,7,16-17,25H,6,8-14H2/t16-,17-/m1/s1
• InChIKey: ZTNVRAWVBGKCQC-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15763545
• LogD (pH = 7.4): 2.1609244
• Log P: 3.0491009
• 摩尔折射率: 106.7087 cm^3
• 极化性: 41.378357 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: 2.37
• LOG S: -3.1
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4