N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-[4-(piperidin-1-yl)piperidine-1-carbonyl]-6-(thiophen-2-yl)pyridin-2-amine

• ChemBase编号: 318926
• 分子式: C26H36N4O3S
• 平均质量: 484.65404
• 单一同位素质量: 484.25081203
• SMILES: c1(c(nc(c2sccc2)cc1)N(CC1OCCOC1)C)C(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: O=C(c1ccc(nc1N(CC1COCCO1)C)c1cccs1)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C26H36N4O3S/c1-28(18-21-19-32-15-16-33-21)25-22(7-8-23(27-25)24-6-5-17-34-24)26(31)30-13-9-20(10-14-30)29-11-3-2-4-12-29/h5-8,17,20-21H,2-4,9-16,18-19H2,1H3
• InChIKey: OTZINQXVHWVHGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-[4-(piperidin-1-yl)piperidine-1-carbonyl]-6-(thiophen-2-yl)pyridin-2-amine
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-[4-(piperidin-1-yl)piperidine-1-carbonyl]-6-(thiophen-2-yl)pyridin-2-amine
• 别名: 3-(1,4'-bipiperidin-1'-ylcarbonyl)-N-(1,4-dioxan-2-ylmethyl)-N-methyl-6-(2-thienyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.16597474
• LogD (pH = 7.4): 1.0744324
• Log P: 3.2377543
• 摩尔折射率: 136.5504 cm^3
• 极化性: 53.207897 Å^3
• 极化表面积: 58.14 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: 0
• Log P: 3.34
• LOG S: -4.08
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 6