(1-{3-[4-(4-ethylpiperazin-1-yl)piperidine-1-carbonyl]-6-(thiophen-3-yl)pyridin-2-yl}piperidin-3-yl)methanol

• ChemBase编号: 865207
• 分子式: C27H39N5O2S
• 平均质量: 497.69586
• 单一同位素质量: 497.28244651
• SMILES: c1(c(C(=O)N2CCC(N3CCN(CC3)CC)CC2)ccc(n1)c1cscc1)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc(ccc1C(=O)N1CCC(CC1)N1CCN(CC1)CC)c1cscc1
• InChI: InChI=1S/C27H39N5O2S/c1-2-29-13-15-30(16-14-29)23-7-11-31(12-8-23)27(34)24-5-6-25(22-9-17-35-20-22)28-26(24)32-10-3-4-21(18-32)19-33/h5-6,9,17,20-21,23,33H,2-4,7-8,10-16,18-19H2,1H3
• InChIKey: PPLISHRZFRJQDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{3-[4-(4-ethylpiperazin-1-yl)piperidine-1-carbonyl]-6-(thiophen-3-yl)pyridin-2-yl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{3-[4-(4-ethylpiperazin-1-yl)piperidine-1-carbonyl]-6-(thiophen-3-yl)pyridin-2-yl}piperidin-3-yl)methanol
• 别名: {1-[3-{[4-(4-ethyl-1-piperazinyl)-1-piperidinyl]carbonyl}-6-(3-thienyl)-2-pyridinyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.45412737
• LogD (pH = 7.4): 1.2671281
• Log P: 2.6205356
• 摩尔折射率: 144.0783 cm^3
• 极化性: 55.804123 Å^3
• 极化表面积: 63.15 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -4.52
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5