1-(1-methylpiperidin-4-yl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 441792
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC1C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H27N5O/c1-23-13-8-17(9-14-23)24-11-3-7-19(24)20(26)22-16-5-2-6-18(15-16)25-12-4-10-21-25/h2,4-6,10,12,15,17,19H,3,7-9,11,13-14H2,1H3,(H,22,26)
• InChIKey: GXZLMJMMRBOIQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(1-methyl-4-piperidinyl)-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.16816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5875201
• LogD (pH = 7.4): -0.0028101113
• Log P: 1.832833
• 摩尔折射率: 105.4491 cm^3
• 极化性: 40.462547 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.35
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4