N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide

• ChemBase编号: 331610
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: COCC(N(C(=O)c1ccc(cc1)CN1CCCC1)C)c1ccccn1
• InChI: InChI=1S/C21H27N3O2/c1-23(20(16-26-2)19-7-3-4-12-22-19)21(25)18-10-8-17(9-11-18)15-24-13-5-6-14-24/h3-4,7-12,20H,5-6,13-16H2,1-2H3
• InChIKey: MQROZXWDPONKBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.87975705
• LogD (pH = 7.4): 0.6866919
• Log P: 2.3716857
• 摩尔折射率: 103.7358 cm^3
• 极化性: 39.91301 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -1.18
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7