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

• ChemBase编号: 637366
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1(c(ncc1)C1CCN(c2cc(C(=O)NC3CC3)ccn2)CC1)CC1CC1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCC(CC1)c1nccn1CC1CC1)NC1CC1
• InChI: InChI=1S/C21H27N5O/c27-21(24-18-3-4-18)17-5-8-22-19(13-17)25-10-6-16(7-11-25)20-23-9-12-26(20)14-15-1-2-15/h5,8-9,12-13,15-16,18H,1-4,6-7,10-11,14H2,(H,24,27)
• InChIKey: IQQDPEMWQNCBNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.412934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2611898
• LogD (pH = 7.4): 2.13872
• Log P: 2.276506
• 摩尔折射率: 105.8599 cm^3
• 极化性: 39.568695 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.58
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6