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

• ChemBase编号: 444332
• 分子式: C24H36N6O
• 平均质量: 424.58224
• 单一同位素质量: 424.2950598
• SMILES: n1[nH]c(cc1CN1CCC(N2CCC(C(=O)NCc3ncccc3)CC2)CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1n[nH]c(c1)C(C)C)NCc1ccccn1
• InChI: InChI=1S/C24H36N6O/c1-18(2)23-15-21(27-28-23)17-29-11-8-22(9-12-29)30-13-6-19(7-14-30)24(31)26-16-20-5-3-4-10-25-20/h3-5,10,15,18-19,22H,6-9,11-14,16-17H2,1-2H3,(H,26,31)(H,27,28)
• InChIKey: BQVNAWQQJPVUFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.159107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2998986
• LogD (pH = 7.4): -0.8842116
• Log P: 1.4922779
• 摩尔折射率: 124.3966 cm^3
• 极化性: 48.017525 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -3.61
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6