2-(4-{[1-(cyclopropylmethyl)-7-oxoazepan-4-yl]amino}piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 579299
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(C(=O)CCC(NC2CCN(c3c(C#N)cccn3)CC2)CC1)CC1CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC1CCC(=O)N(CC1)CC1CC1
• InChI: InChI=1S/C21H29N5O/c22-14-17-2-1-10-23-21(17)25-11-7-19(8-12-25)24-18-5-6-20(27)26(13-9-18)15-16-3-4-16/h1-2,10,16,18-19,24H,3-9,11-13,15H2
• InChIKey: ZNKFECHPNNWTAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(cyclopropylmethyl)-7-oxoazepan-4-yl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(4-{[1-(cyclopropylmethyl)-7-oxoazepan-4-yl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• 别名: 2-(4-{[1-(cyclopropylmethyl)-7-oxoazepan-4-yl]amino}piperidin-1-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9060159
• LogD (pH = 7.4): -1.5821279
• Log P: 1.330775
• 摩尔折射率: 106.1844 cm^3
• 极化性: 40.575306 Å^3
• 极化表面积: 72.26 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: 1.56
• LOG S: -3.48
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 5