{3-[(3-chlorophenyl)methyl]-1-[2-(morpholin-4-yl)benzoyl]piperidin-3-yl}methanol

• ChemBase编号: 376363
• 分子式: C24H29ClN2O3
• 平均质量: 428.95166
• 单一同位素质量: 428.18667048
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccccc1N1CCOCC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C24H29ClN2O3/c25-20-6-3-5-19(15-20)16-24(18-28)9-4-10-27(17-24)23(29)21-7-1-2-8-22(21)26-11-13-30-14-12-26/h1-3,5-8,15,28H,4,9-14,16-18H2
• InChIKey: WGAHGIHWKTXKID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-[2-(morpholin-4-yl)benzoyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-[2-(morpholin-4-yl)benzoyl]piperidin-3-yl}methanol
• 别名: {3-(3-chlorobenzyl)-1-[2-(4-morpholinyl)benzoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6557672
• LogD (pH = 7.4): 3.6557677
• Log P: 3.6557677
• 摩尔折射率: 120.7201 cm^3
• 极化性: 45.87329 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: 3.11
• LOG S: -4.71
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5