4-({3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]phenyl}methyl)piperidine

• ChemBase编号: 650493
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2cc(CC3CCNCC3)ccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C22H30N4O/c1-16-12-17(2)26(24-16)21-8-11-25(15-21)22(27)20-5-3-4-19(14-20)13-18-6-9-23-10-7-18/h3-5,12,14,18,21,23H,6-11,13,15H2,1-2H3
• InChIKey: FGRXNGXOTINGJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]phenyl}methyl)piperidine
• IUPAC传统名: 4-({3-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]phenyl}methyl)piperidine
• 别名: 4-(3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}benzyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9047493
• LogD (pH = 7.4): -0.44510525
• Log P: 2.329586
• 摩尔折射率: 120.252 cm^3
• 极化性: 41.493225 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.67
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4