3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(1H-imidazol-4-yl)ethyl]benzamide

• ChemBase编号: 382321
• 分子式: C22H31ClN4O2
• 平均质量: 418.96014
• 单一同位素质量: 418.21355393
• SMILES: n1c(c[nH]c1)CCNC(=O)c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)CC(C)(C)C)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C22H31ClN4O2/c1-22(2,3)14-27-10-7-18(8-11-27)29-20-5-4-16(12-19(20)23)21(28)25-9-6-17-13-24-15-26-17/h4-5,12-13,15,18H,6-11,14H2,1-3H3,(H,24,26)(H,25,28)
• InChIKey: UTXNKTUMKTVPLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(1H-imidazol-4-yl)ethyl]benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(1H-imidazol-4-yl)ethyl]benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-[2-(1H-imidazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.090819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.99644077
• LogD (pH = 7.4): 1.2503498
• Log P: 3.0675335
• 摩尔折射率: 116.6391 cm^3
• 极化性: 45.032887 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 3.29
• LOG S: -5.08
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8