N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}propanamide

• ChemBase编号: 733648
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: n1n(ccc1)CCCN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)CCCn1cccn1
• InChI: InChI=1S/C21H37N5O/c1-2-25-13-3-6-20(25)18-22-21(27)8-7-19-9-16-24(17-10-19)12-5-15-26-14-4-11-23-26/h4,11,14,19-20H,2-3,5-10,12-13,15-18H2,1H3,(H,22,27)
• InChIKey: VBRPNJIXDBMGGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[3-(pyrazol-1-yl)propyl]piperidin-4-yl}propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.185253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.0927477
• LogD (pH = 7.4): -2.2890952
• Log P: 1.4437414
• 摩尔折射率: 122.1017 cm^3
• 极化性: 43.00914 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.66
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 9