N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 777431
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: n1[nH]c(c(c1C)CCNC(=O)C1CN(C2CCN(CC2)C(C)C)CCC1)C
• Canonical SMILES: CC(N1CCC(CC1)N1CCCC(C1)C(=O)NCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C21H37N5O/c1-15(2)25-12-8-19(9-13-25)26-11-5-6-18(14-26)21(27)22-10-7-20-16(3)23-24-17(20)4/h15,18-19H,5-14H2,1-4H3,(H,22,27)(H,23,24)
• InChIKey: DTAJAWOFHYHLJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(1-isopropylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1'-isopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0687
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.2835746
• LogD (pH = 7.4): -1.8364882
• Log P: 1.2843599
• 摩尔折射率: 112.3496 cm^3
• 极化性: 42.92804 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.97
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5