N-(4-{[3-(2-hydroxyethyl)-4-[1-(propan-2-yl)piperidin-4-yl]piperazin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 629104
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: N1(C(CN(CC1)Cc1ccc(NC(=O)C)cc1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C23H38N4O2/c1-18(2)26-11-8-22(9-12-26)27-14-13-25(17-23(27)10-15-28)16-20-4-6-21(7-5-20)24-19(3)29/h4-7,18,22-23,28H,8-17H2,1-3H3,(H,24,29)
• InChIKey: MIKGDPKVVHPGKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[3-(2-hydroxyethyl)-4-[1-(propan-2-yl)piperidin-4-yl]piperazin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[3-(2-hydroxyethyl)-4-(1-isopropylpiperidin-4-yl)piperazin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[3-(2-hydroxyethyl)-4-(1-isopropyl-4-piperidinyl)-1-piperazinyl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.343463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.5446916
• LogD (pH = 7.4): -1.5481572
• Log P: 1.2292864
• 摩尔折射率: 120.9602 cm^3
• 极化性: 46.575497 Å^3
• 极化表面积: 59.05 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: 2
• Log P: 1.91
• LOG S: -1.41
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 6