4-({3-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}methyl)piperidine

• ChemBase编号: 710177
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)c2cc(CC3CCNCC3)ccc2)C(Cn2nccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1Cn1cccn1)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C21H28N4O/c26-21(25-13-2-6-20(25)16-24-12-3-9-23-24)19-5-1-4-18(15-19)14-17-7-10-22-11-8-17/h1,3-5,9,12,15,17,20,22H,2,6-8,10-11,13-14,16H2
• InChIKey: JOKQQAIRARNALR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}methyl)piperidine
• IUPAC传统名: 4-({3-[2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}methyl)piperidine
• 别名: 4-(3-{[2-(1H-pyrazol-1-ylmethyl)-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): -0.715681
• LogD (pH = 7.4): -0.25864077
• Log P: 2.5160172
• 摩尔折射率: 115.1554 cm^3
• 极化性: 39.81093 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.99
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5