N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 422001
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)CCC(C(=O)NCc2n[nH]c(c2)C2CC2)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C20H25N5O2/c26-19-7-6-15(13-25(19)10-8-16-3-1-2-9-21-16)20(27)22-12-17-11-18(24-23-17)14-4-5-14/h1-3,9,11,14-15H,4-8,10,12-13H2,(H,22,27)(H,23,24)
• InChIKey: YUOQMPMZDOJXBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.650782
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39867055
• LogD (pH = 7.4): 0.4421796
• Log P: 0.4427658
• 摩尔折射率: 101.3142 cm^3
• 极化性: 38.823624 Å^3
• 极化表面积: 90.98 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: 0.12
• LOG S: -3.81
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7