N-cyclopropyl-3-{1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-4-yl}propanamide

• ChemBase编号: 390787
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NC1CC1)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N1CCC(CC1)CCC(=O)NC1CC1
• InChI: InChI=1S/C23H34N4O2/c1-25-14-16-26(17-15-25)21-7-3-19(4-8-21)23(29)27-12-10-18(11-13-27)2-9-22(28)24-20-5-6-20/h3-4,7-8,18,20H,2,5-6,9-17H2,1H3,(H,24,28)
• InChIKey: UZKZJCVLORUATD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-4-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[4-(4-methyl-1-piperazinyl)benzoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.520166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42727697
• LogD (pH = 7.4): 1.2949461
• Log P: 1.8149805
• 摩尔折射率: 116.8966 cm^3
• 极化性: 44.311874 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 0.6
• LOG S: -4.16
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6