{4-[(3-methoxyphenyl)methyl]-1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}methanol

• ChemBase编号: 502605
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C(=O)(N1CCC(Cc2cc(OC)ccc2)(CC1)CO)c1ccc(N2CCCC2)cc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1ccc(cc1)N1CCCC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H32N2O3/c1-30-23-6-4-5-20(17-23)18-25(19-28)11-15-27(16-12-25)24(29)21-7-9-22(10-8-21)26-13-2-3-14-26/h4-10,17,28H,2-3,11-16,18-19H2,1H3
• InChIKey: KNBJZIZZAZXBOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-methoxyphenyl)methyl]-1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(3-methoxyphenyl)methyl]-1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}methanol
• 别名: {4-(3-methoxybenzyl)-1-[4-(1-pyrrolidinyl)benzoyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3568413
• LogD (pH = 7.4): 3.3623712
• Log P: 3.362442
• 摩尔折射率: 120.999 cm^3
• 极化性: 45.751537 Å^3
• 极化表面积: 53.01 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: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -5.22
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5