N-[2-(piperidin-1-ylmethyl)phenyl]-4-(pyridin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 715744
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: C(=O)(N1CCN(c2ncccc2)CC1)Nc1c(CN2CCCCC2)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)Nc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C22H29N5O/c28-22(27-16-14-26(15-17-27)21-10-4-5-11-23-21)24-20-9-3-2-8-19(20)18-25-12-6-1-7-13-25/h2-5,8-11H,1,6-7,12-18H2,(H,24,28)
• InChIKey: QJHNYAGVMLNDKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-ylmethyl)phenyl]-4-(pyridin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[2-(piperidin-1-ylmethyl)phenyl]-4-(pyridin-2-yl)piperazine-1-carboxamide
• 别名: N-[2-(piperidin-1-ylmethyl)phenyl]-4-pyridin-2-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.945933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4330958
• LogD (pH = 7.4): 2.1562462
• Log P: 3.2315505
• 摩尔折射率: 114.781 cm^3
• 极化性: 42.81972 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.44
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 4