3-({4-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 647762
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(C(=O)N2CC(C3CCN(Cc4cnccc4)CC3)CC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C22H30N4O2/c1-3-20-21(16(2)28-24-20)22(27)26-12-8-19(15-26)18-6-10-25(11-7-18)14-17-5-4-9-23-13-17/h4-5,9,13,18-19H,3,6-8,10-12,14-15H2,1-2H3
• InChIKey: XPFIJVFKFDDQRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-({4-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-[(4-{1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-3-pyrrolidinyl}-1-piperidinyl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0428267
• LogD (pH = 7.4): 0.68621033
• Log P: 1.9195135
• 摩尔折射率: 110.8827 cm^3
• 极化性: 41.69694 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.27
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4