N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 602496
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: n1[nH]c2c(c1CNC(=O)C1CN(C3CCN(C(=O)C4CC4)CC3)CCC1)CCC2
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H33N5O2/c28-21(23-13-20-18-4-1-5-19(18)24-25-20)16-3-2-10-27(14-16)17-8-11-26(12-9-17)22(29)15-6-7-15/h15-17H,1-14H2,(H,23,28)(H,24,25)
• InChIKey: XEESADNFQHGBFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.94

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.101043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6239338
• LogD (pH = 7.4): -1.3096708
• Log P: 0.7513259
• 摩尔折射率: 112.7469 cm^3
• 极化性: 43.009182 Å^3
• 极化表面积: 81.33 Å^2