[3-(cyclopropylmethyl)-1-[3-methyl-4-(morpholin-4-yl)benzoyl]piperidin-3-yl]methanol

• ChemBase编号: 822915
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)c2cc(c(N3CCOCC3)cc2)C)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(c(c1)C)N1CCOCC1)CC1CC1
• InChI: InChI=1S/C22H32N2O3/c1-17-13-19(5-6-20(17)23-9-11-27-12-10-23)21(26)24-8-2-7-22(15-24,16-25)14-18-3-4-18/h5-6,13,18,25H,2-4,7-12,14-16H2,1H3
• InChIKey: MAJCUGPLBWRWQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-[3-methyl-4-(morpholin-4-yl)benzoyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-[3-methyl-4-(morpholin-4-yl)benzoyl]piperidin-3-yl]methanol
• 别名: [3-(cyclopropylmethyl)-1-(3-methyl-4-morpholin-4-ylbenzoyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.0699625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6992
• LogD (pH = 7.4): 2.699202
• Log P: 2.6992023
• 摩尔折射率: 108.2089 cm^3
• 极化性: 40.97206 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.26
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5