4-(1-ethylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 821097
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: C1(C(=O)NCc2ncccc2)CN(C2CCN(CC2)CC)CCN1
• Canonical SMILES: CCN1CCC(CC1)N1CCNC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H29N5O/c1-2-22-10-6-16(7-11-22)23-12-9-20-17(14-23)18(24)21-13-15-5-3-4-8-19-15/h3-5,8,16-17,20H,2,6-7,9-14H2,1H3,(H,21,24)
• InChIKey: WWVMVTKOVYQAHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 4-(1-ethylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• 别名: 4-(1-ethyl-4-piperidinyl)-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.70427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.8031063
• LogD (pH = 7.4): -2.8124075
• Log P: -0.2671992
• 摩尔折射率: 95.4255 cm^3
• 极化性: 37.699085 Å^3
• 极化表面积: 60.5 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: 5
• 质子供体: 2
• Log P: 0.24
• LOG S: -1.83
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5