N-(propan-2-yl)-1-(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide

• ChemBase编号: 357916
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: n1[nH]c(cc1CN1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1)C(C)C
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1n[nH]c(c1)C(C)C)C
• InChI: InChI=1S/C21H37N5O/c1-15(2)20-13-18(23-24-20)14-25-9-7-19(8-10-25)26-11-5-17(6-12-26)21(27)22-16(3)4/h13,15-17,19H,5-12,14H2,1-4H3,(H,22,27)(H,23,24)
• InChIKey: WRWTVXXXQLWRRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-{1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-isopropyl-1'-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.178081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.096806
• LogD (pH = 7.4): -0.6988706
• Log P: 1.6773882
• 摩尔折射率: 111.6305 cm^3
• 极化性: 43.00681 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.99
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4