N-(oxolan-2-ylmethyl)-3-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 449535
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: n1(c(CN2CCC(CCC(=O)NCC3OCCC3)CC2)ccc1)c1ncccc1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C23H32N4O2/c28-23(25-17-21-6-4-16-29-21)9-8-19-10-14-26(15-11-19)18-20-5-3-13-27(20)22-7-1-2-12-24-22/h1-3,5,7,12-13,19,21H,4,6,8-11,14-18H2,(H,25,28)
• InChIKey: QJKQDYGICOGLOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-3-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-3-(1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)propanamide
• 别名: 3-(1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 极化性: 44.48795 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.788958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37820557
• LogD (pH = 7.4): 1.2984082
• Log P: 2.7145507
• 摩尔折射率: 124.9188 cm^3

Provided by Chembridge

• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.97