N-(3-{4-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]piperidin-1-yl}phenyl)pyridine-4-carboxamide

• ChemBase编号: 347092
• 分子式: C27H30N4O
• 平均质量: 426.5533
• 单一同位素质量: 426.2419616
• SMILES: N1(c2cc(NC(=O)c3ccncc3)ccc2)CCC(NC2c3c(CCC2)cccc3)CC1
• Canonical SMILES: O=C(c1ccncc1)Nc1cccc(c1)N1CCC(CC1)NC1CCCc2c1cccc2
• InChI: InChI=1S/C27H30N4O/c32-27(21-11-15-28-16-12-21)30-23-7-4-8-24(19-23)31-17-13-22(14-18-31)29-26-10-3-6-20-5-1-2-9-25(20)26/h1-2,4-5,7-9,11-12,15-16,19,22,26,29H,3,6,10,13-14,17-18H2,(H,30,32)
• InChIKey: CTWYJFUZASKXEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]piperidin-1-yl}phenyl)pyridine-4-carboxamide
• IUPAC传统名: N-{3-[4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)piperidin-1-yl]phenyl}pyridine-4-carboxamide
• 别名: N-{3-[4-(1,2,3,4-tetrahydro-1-naphthalenylamino)-1-piperidinyl]phenyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.917886
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0916594
• LogD (pH = 7.4): 1.8132677
• Log P: 4.312526
• 摩尔折射率: 130.814 cm^3
• 极化性: 49.360886 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 4.42
• LOG S: -5.85
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5