N-cyclopropyl-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-4-carboxamide

• ChemBase编号: 583017
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(n(ccn1)C(C)C)C1CN(c2cc(C(=O)NC3CC3)ccn2)CCC1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCCC(C1)c1nccn1C(C)C)NC1CC1
• InChI: InChI=1S/C20H27N5O/c1-14(2)25-11-9-22-19(25)16-4-3-10-24(13-16)18-12-15(7-8-21-18)20(26)23-17-5-6-17/h7-9,11-12,14,16-17H,3-6,10,13H2,1-2H3,(H,23,26)
• InChIKey: INVOILXMVBPBFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.412203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4435397
• LogD (pH = 7.4): 2.3173358
• Log P: 2.425219
• 摩尔折射率: 102.9313 cm^3
• 极化性: 38.45382 Å^3
• 极化表面积: 63.05 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: 1
• Log P: -0.69
• LOG S: -2.5
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5