2-({4-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 752576
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: c1(C(=O)C2CN(C3CCN(CC3)Cc3ncccc3)CCC2)c(ccs1)C
• Canonical SMILES: O=C(c1sccc1C)C1CCCN(C1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H29N3OS/c1-17-9-14-27-22(17)21(26)18-5-4-11-25(15-18)20-7-12-24(13-8-20)16-19-6-2-3-10-23-19/h2-3,6,9-10,14,18,20H,4-5,7-8,11-13,15-16H2,1H3
• InChIKey: ZJOSHLBLQQIMRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-({4-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: (3-methyl-2-thienyl)[1'-(2-pyridinylmethyl)-1,4'-bipiperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 15.579237
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.010036162
• LogD (pH = 7.4): 1.8889585
• Log P: 3.214808
• 摩尔折射率: 111.3488 cm^3
• 极化性: 43.19353 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.74
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5