2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(pyrrolidine-1-carbonyl)pyridine

• ChemBase编号: 476637
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(c1cnc(Oc2c(cc(CN3CCCC3)cc2)OC)cc1)N1CCCC1
• Canonical SMILES: COc1cc(ccc1Oc1ccc(cn1)C(=O)N1CCCC1)CN1CCCC1
• InChI: InChI=1S/C22H27N3O3/c1-27-20-14-17(16-24-10-2-3-11-24)6-8-19(20)28-21-9-7-18(15-23-21)22(26)25-12-4-5-13-25/h6-9,14-15H,2-5,10-13,16H2,1H3
• InChIKey: RDZKQHYNMUFCIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(pyrrolidine-1-carbonyl)pyridine
• IUPAC传统名: 2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(pyrrolidine-1-carbonyl)pyridine
• 别名: 2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(pyrrolidin-1-ylcarbonyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.101285785
• LogD (pH = 7.4): 1.6557914
• Log P: 2.743631
• 摩尔折射率: 109.4151 cm^3
• 极化性: 41.750946 Å^3
• 极化表面积: 54.9 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: 0.3
• LOG S: -3.55
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6