2-(4-{[2-(pyrrolidin-1-yl)ethyl]amino}piperidin-1-yl)pyridine-4-carbonitrile

• ChemBase编号: 830250
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: N1(c2nccc(C#N)c2)CCC(CC1)NCCN1CCCC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)NCCN1CCCC1
• InChI: InChI=1S/C17H25N5/c18-14-15-3-6-20-17(13-15)22-10-4-16(5-11-22)19-7-12-21-8-1-2-9-21/h3,6,13,16,19H,1-2,4-5,7-12H2
• InChIKey: LOCLHKVDPUBSNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(pyrrolidin-1-yl)ethyl]amino}piperidin-1-yl)pyridine-4-carbonitrile
• IUPAC传统名: 2-(4-{[2-(pyrrolidin-1-yl)ethyl]amino}piperidin-1-yl)pyridine-4-carbonitrile
• 别名: 2-{4-[(2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl}isonicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.096709
• LogD (pH = 7.4): -1.232614
• Log P: 1.3823712
• 摩尔折射率: 90.0813 cm^3
• 极化性: 34.25701 Å^3
• 极化表面积: 55.19 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.7
• 极化表面积: 55.19 Å^2
• 可自由旋转的化学键: 5