{3-[(3-methoxyphenyl)methyl]-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 432781
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C23H29N3O2/c1-25-21-10-4-3-9-20(21)24-22(25)15-26-12-6-11-23(16-26,17-27)14-18-7-5-8-19(13-18)28-2/h3-5,7-10,13,27H,6,11-12,14-17H2,1-2H3
• InChIKey: WOYSSNHYFBOVQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-methoxyphenyl)methyl]-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-methoxyphenyl)methyl]-1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methanol
• 别名: {3-(3-methoxybenzyl)-1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.0604315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0894351
• LogD (pH = 7.4): 2.780685
• Log P: 3.2310133
• 摩尔折射率: 111.6805 cm^3
• 极化性: 44.62044 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.4
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5