3-methoxy-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 791526
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(NCC1CN(Cc2ccncc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)NCC1CCN(C1)Cc1ccncc1
• InChI: InChI=1S/C19H23N3O2/c1-24-18-4-2-3-17(11-18)19(23)21-12-16-7-10-22(14-16)13-15-5-8-20-9-6-15/h2-6,8-9,11,16H,7,10,12-14H2,1H3,(H,21,23)
• InChIKey: YWLLHJNSQJVZAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-methoxy-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-methoxy-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.605821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4109311
• LogD (pH = 7.4): 0.3389945
• Log P: 1.4810865
• 摩尔折射率: 94.5213 cm^3
• 极化性: 36.21574 Å^3
• 极化表面积: 54.46 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: 0.87
• LOG S: -1.02
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6