N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 483645
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(n(ncc1)CCCNC(=O)CCC1N(C)CCCC1)C1CC1
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C18H30N4O/c1-21-13-3-2-5-16(21)8-9-18(23)19-11-4-14-22-17(10-12-20-22)15-6-7-15/h10,12,15-16H,2-9,11,13-14H2,1H3,(H,19,23)
• InChIKey: XIGLPOZZBQNPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.942561
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9544251
• LogD (pH = 7.4): -0.6769798
• Log P: 1.4335647
• 摩尔折射率: 104.2591 cm^3
• 极化性: 35.95568 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.09
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8