ethyl 4-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 754424
• 分子式: C23H38N4O3
• 平均质量: 418.57282
• 单一同位素质量: 418.2943911
• SMILES: c1(c(CN(CC2OCCC2)CC2CCN(CC2)C2CCCC2)c[nH]n1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H38N4O3/c1-2-29-23(28)22-19(14-24-25-22)16-26(17-21-8-5-13-30-21)15-18-9-11-27(12-10-18)20-6-3-4-7-20/h14,18,20-21H,2-13,15-17H2,1H3,(H,24,25)
• InChIKey: DDHNDMAHQBZSKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{[[(1-cyclopentyl-4-piperidinyl)methyl](tetrahydro-2-furanylmethyl)amino]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Log P: 2.2917373
• 摩尔折射率: 119.627 cm^3
• 极化性: 46.27855 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 9.772319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4988122
• LogD (pH = 7.4): -0.0938796

Provided by Chembridge

• Log P: 3.55
• LOG S: -2.77
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1