1-(carbamoylmethyl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 612685
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C1(C(=O)NCc2c(Cn3nccc3)cccc2)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C19H25N5O2/c20-18(25)14-23-9-3-7-17(12-23)19(26)21-11-15-5-1-2-6-16(15)13-24-10-4-8-22-24/h1-2,4-6,8,10,17H,3,7,9,11-14H2,(H2,20,25)(H,21,26)
• InChIKey: NDYOALNNERFGBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.293676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7258201
• LogD (pH = 7.4): -0.043355357
• Log P: 0.38376802
• 摩尔折射率: 110.9703 cm^3
• 极化性: 38.280502 Å^3
• 极化表面积: 93.25 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: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.53
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7