1-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 837636
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C1(C(=O)N2CC(N(Cc3ccc(cc3)OCC)CC2)CCO)(CC1)C(=O)N
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C20H29N3O4/c1-2-27-17-5-3-15(4-6-17)13-22-10-11-23(14-16(22)7-12-24)19(26)20(8-9-20)18(21)25/h3-6,16,24H,2,7-14H2,1H3,(H2,21,25)
• InChIKey: XDEFDVUFXFAIFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-{[4-(4-ethoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.621212
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.94779116
• LogD (pH = 7.4): 0.24742994
• Log P: 0.33797848
• 摩尔折射率: 102.4013 cm^3
• 极化性: 39.90824 Å^3
• 极化表面积: 96.1 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: 5
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.92
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 8