2-[2-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)-1H-pyrrol-1-yl]pyridine

• ChemBase编号: 443480
• 分子式: C25H35N5O
• 平均质量: 421.5783
• 单一同位素质量: 421.28416077
• SMILES: n1(c(CN2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)ccc1)c1ncccc1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C1CCN(CC1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C25H35N5O/c31-25(29-13-3-4-14-29)21-8-18-28(19-9-21)22-10-16-27(17-11-22)20-23-6-5-15-30(23)24-7-1-2-12-26-24/h1-2,5-7,12,15,21-22H,3-4,8-11,13-14,16-20H2
• InChIKey: GTAGXMBGHMERAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)-1H-pyrrol-1-yl]pyridine
• IUPAC传统名: 2-[2-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyrrol-1-yl]pyridine
• 别名: 1'-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.339579
• LogD (pH = 7.4): -0.1714066
• Log P: 2.3190713
• 摩尔折射率: 135.3768 cm^3
• 极化性: 48.284042 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.64
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5