N-(2-fluoroethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 477802
• 分子式: C19H29FN4O
• 平均质量: 348.4581632
• 单一同位素质量: 348.23253979
• SMILES: N1(CC(C(=O)NCCF)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: FCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H29FN4O/c20-7-9-22-19(25)17-4-2-10-24(15-17)18-5-11-23(12-6-18)14-16-3-1-8-21-13-16/h1,3,8,13,17-18H,2,4-7,9-12,14-15H2,(H,22,25)
• InChIKey: CROINJUAJCXAAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoroethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-fluoroethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-fluoroethyl)-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.036256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0119977
• LogD (pH = 7.4): -2.1464977
• Log P: 0.5705176
• 摩尔折射率: 97.4419 cm^3
• 极化性: 37.69814 Å^3
• 极化表面积: 48.47 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: 0.46
• LOG S: -0.83
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6