3-({1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidin-4-yl}oxy)pyridine

• ChemBase编号: 348482
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C19H23N3O2S/c23-19(18-6-5-17(25-18)16-4-2-10-21-16)22-11-7-14(8-12-22)24-15-3-1-9-20-13-15/h1,3,5-6,9,13-14,16,21H,2,4,7-8,10-12H2
• InChIKey: IBADKEJRLIFLAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidin-4-yl}oxy)pyridine
• IUPAC传统名: 3-({1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidin-4-yl}oxy)pyridine
• 别名: 3-[(1-{[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}-4-piperidinyl)oxy]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4565995
• LogD (pH = 7.4): -0.24704006
• Log P: 1.7750112
• 摩尔折射率: 97.8903 cm^3
• 极化性: 37.85516 Å^3
• 极化表面积: 54.46 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: 1.11
• LOG S: -2.75
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4