1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 447400
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C24H34N4O2/c1-3-12-28-19(2)21(17-25-28)18-26-15-10-23(11-16-26)30-22-8-6-20(7-9-22)24(29)27-13-4-5-14-27/h6-9,17,23H,3-5,10-16,18H2,1-2H3
• InChIKey: QMORCQAOTCEDPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-[4-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37558442
• LogD (pH = 7.4): 2.1308966
• Log P: 2.7773955
• 摩尔折射率: 132.3234 cm^3
• 极化性: 45.924545 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.75
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5