N-cyclopropyl-1-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide

• ChemBase编号: 628454
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: n1(c(CN2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)ccc1)c1ncccc1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccn1c1ccccn1)NC1CC1
• InChI: InChI=1S/C24H33N5O/c30-24(26-20-6-7-20)19-8-16-28(17-9-19)21-10-14-27(15-11-21)18-22-4-3-13-29(22)23-5-1-2-12-25-23/h1-5,12-13,19-21H,6-11,14-18H2,(H,26,30)
• InChIKey: HCYMHXZPYPNOHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.848407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.504779
• LogD (pH = 7.4): -0.40984246
• Log P: 2.155162
• 摩尔折射率: 130.1503 cm^3
• 极化性: 46.44042 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -3.33
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6