1-{[3-({1-[(5-chlorothiophen-2-yl)sulfonyl]piperidin-4-yl}oxy)phenyl]methyl}-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 651620
• 分子式: C26H31ClN4O3S2
• 平均质量: 547.13234
• 单一同位素质量: 546.15261055
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1
• Canonical SMILES: Clc1ccc(s1)S(=O)(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C26H31ClN4O3S2/c27-25-6-7-26(35-25)36(32,33)31-11-8-23(9-12-31)34-24-5-1-3-21(17-24)19-29-13-15-30(16-14-29)20-22-4-2-10-28-18-22/h1-7,10,17-18,23H,8-9,11-16,19-20H2
• InChIKey: SLVBEWZYKVJZBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-({1-[(5-chlorothiophen-2-yl)sulfonyl]piperidin-4-yl}oxy)phenyl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(3-{[1-(5-chlorothiophen-2-ylsulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[3-({1-[(5-chloro-2-thienyl)sulfonyl]-4-piperidinyl}oxy)benzyl]-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3966509
• LogD (pH = 7.4): 3.1335037
• Log P: 3.6906354
• 摩尔折射率: 143.2724 cm^3
• 极化性: 57.047974 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.24
• LOG S: -3.48
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7