[1-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)pyrrolidin-3-yl]methanamine

• ChemBase编号: 774900
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(C(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H30N4O2/c24-15-18-8-14-27(16-18)23(28)19-4-6-21(7-5-19)29-22-9-12-26(13-10-22)17-20-3-1-2-11-25-20/h1-7,11,18,22H,8-10,12-17,24H2
• InChIKey: JIGMSOWEUSOIHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)pyrrolidin-3-yl]methanamine
• IUPAC传统名: [1-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)pyrrolidin-3-yl]methanamine
• 别名: 1-[1-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)pyrrolidin-3-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6735497
• LogD (pH = 7.4): -1.4945155
• Log P: 0.99741226
• 摩尔折射率: 114.2776 cm^3
• 极化性: 44.382187 Å^3
• 极化表面积: 71.69 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: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.39
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 6