3-(1-methylpiperidin-2-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}propanamide

• ChemBase编号: 781237
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: O=C(NCC1(CC1)Cn1cccn1)CCC1CCCCN1C
• InChI: InChI=1S/C17H28N4O/c1-20-11-3-2-5-15(20)6-7-16(22)18-13-17(8-9-17)14-21-12-4-10-19-21/h4,10,12,15H,2-3,5-9,11,13-14H2,1H3,(H,18,22)
• InChIKey: CVEAGSHAWAULHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.882067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0696535
• LogD (pH = 7.4): -0.7923593
• Log P: 1.3181833
• 摩尔折射率: 98.8731 cm^3
• 极化性: 34.194305 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.21
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7