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

• ChemBase编号: 430848
• 分子式: C22H39N5O
• 平均质量: 389.57796
• 单一同位素质量: 389.31546089
• SMILES: n1n(c(cc1C)C)CCCNC(=O)C1CN(C2CCN(CC2)C(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C22H39N5O/c1-17(2)25-13-8-21(9-14-25)26-11-5-7-20(16-26)22(28)23-10-6-12-27-19(4)15-18(3)24-27/h15,17,20-21H,5-14,16H2,1-4H3,(H,23,28)
• InChIKey: SFOVAHJREVXFEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.749427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.3110185
• LogD (pH = 7.4): -1.8642617
• Log P: 1.2565823
• 摩尔折射率: 127.1524 cm^3
• 极化性: 44.772007 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.67
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6