N-cyclopropyl-3-(1-{[4-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 771275
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(Cc2ccc(cc2)OCCO)CCC(CCC(=O)NC2CC2)CC1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC(CC1)CCC(=O)NC1CC1
• InChI: InChI=1S/C20H30N2O3/c23-13-14-25-19-6-1-17(2-7-19)15-22-11-9-16(10-12-22)3-8-20(24)21-18-4-5-18/h1-2,6-7,16,18,23H,3-5,8-15H2,(H,21,24)
• InChIKey: QXBZHLPZFVOYNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(1-{[4-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-cyclopropyl-3-(1-{[4-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)propanamide
• 别名: N-cyclopropyl-3-{1-[4-(2-hydroxyethoxy)benzyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.032294
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5322084
• LogD (pH = 7.4): 0.07313984
• Log P: 1.6554481
• 摩尔折射率: 98.8443 cm^3
• 极化性: 38.67859 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.81
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9