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

• ChemBase编号: 684961
• 分子式: C19H22ClN3O
• 平均质量: 343.85048
• 单一同位素质量: 343.14514002
• SMILES: C(=O)(c1cc(c(cc1)C)Cl)NCC1CN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)C)NCC1CCN(C1)Cc1cccnc1
• InChI: InChI=1S/C19H22ClN3O/c1-14-4-5-17(9-18(14)20)19(24)22-11-16-6-8-23(13-16)12-15-3-2-7-21-10-15/h2-5,7,9-10,16H,6,8,11-13H2,1H3,(H,22,24)
• InChIKey: CIOGEFHPRSHBCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.843668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.067676
• LogD (pH = 7.4): 1.6931605
• Log P: 2.756224
• 摩尔折射率: 97.9041 cm^3
• 极化性: 37.32637 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.58
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5