2-(4-{[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amino}piperidin-1-yl)pyridine-4-carbonitrile

• ChemBase编号: 410263
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: N1(c2nccc(C#N)c2)CCC(NC(CN2Cc3c(CC2)cccc3)C)CC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)NC(CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C23H29N5/c1-18(16-27-11-7-20-4-2-3-5-21(20)17-27)26-22-8-12-28(13-9-22)23-14-19(15-24)6-10-25-23/h2-6,10,14,18,22,26H,7-9,11-13,16-17H2,1H3
• InChIKey: KLSWRONYGOVNII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amino}piperidin-1-yl)pyridine-4-carbonitrile
• IUPAC传统名: 2-(4-{[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]amino}piperidin-1-yl)pyridine-4-carbonitrile
• 别名: 2-(4-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]amino}piperidin-1-yl)isonicotinonitrile

理论计算性质

Provided by Chembridge

• LOG S: -3.71
• 极化表面积: 55.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.95

JChem

• 摩尔折射率: 114.8813 cm^3
• 极化性: 43.79055 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
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9064974
• LogD (pH = 7.4): 0.54282945
• Log P: 3.1575103