{1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-3-ethylpiperidin-3-yl}methanol

• ChemBase编号: 459998
• 分子式: C19H27ClN2O2
• 平均质量: 350.88288
• 单一同位素质量: 350.17610579
• SMILES: N1(C(=O)c2cc(c(N3CCCC3)cc2)Cl)CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)c1ccc(c(c1)Cl)N1CCCC1
• InChI: InChI=1S/C19H27ClN2O2/c1-2-19(14-23)8-5-11-22(13-19)18(24)15-6-7-17(16(20)12-15)21-9-3-4-10-21/h6-7,12,23H,2-5,8-11,13-14H2,1H3
• InChIKey: ICSQIQPJNKBUIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-3-ethylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-3-ethylpiperidin-3-yl}methanol
• 别名: {1-[3-chloro-4-(1-pyrrolidinyl)benzoyl]-3-ethyl-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.070914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1462557
• LogD (pH = 7.4): 3.1462615
• Log P: 3.1462615
• 摩尔折射率: 99.0916 cm^3
• 极化性: 37.439087 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.29
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4