1-methanesulfonyl-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]piperidin-4-amine

• ChemBase编号: 373506
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S(=O)(=O)(N1CCC(NC(c2ccc(cc2)OC)c2ccncc2)CC1)C
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H25N3O3S/c1-25-18-5-3-15(4-6-18)19(16-7-11-20-12-8-16)21-17-9-13-22(14-10-17)26(2,23)24/h3-8,11-12,17,19,21H,9-10,13-14H2,1-2H3
• InChIKey: KHKHNZHJGNTPRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-methanesulfonyl-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]piperidin-4-amine
• 别名: N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-1-(methylsulfonyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2947142
• LogD (pH = 7.4): -0.7504172
• Log P: 0.68923044
• 摩尔折射率: 101.2184 cm^3
• 极化性: 40.532757 Å^3
• 极化表面积: 71.53 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: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -1.29
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5