3-({1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 352647
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(ncc(c1OC)C)CN1CC(Cc2cc(C(=O)N)ccc2)CC1)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C21H27N3O2/c1-14-11-23-19(15(2)20(14)26-3)13-24-8-7-17(12-24)9-16-5-4-6-18(10-16)21(22)25/h4-6,10-11,17H,7-9,12-13H2,1-3H3,(H2,22,25)
• InChIKey: BMUQMQUEXQQFEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.607195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3342026
• LogD (pH = 7.4): 2.0107086
• Log P: 2.8473969
• 摩尔折射率: 104.2542 cm^3
• 极化性: 39.66943 Å^3
• 极化表面积: 68.45 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.86
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 6