N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 833180
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)C1CN(c2ncccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H27N5O/c1-16-21-10-12-25(16)15-20(7-8-20)14-23-19(26)17-5-4-11-24(13-17)18-6-2-3-9-22-18/h2-3,6,9-10,12,17H,4-5,7-8,11,13-15H2,1H3,(H,23,26)
• InChIKey: OFLREWMFZZOZIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1-pyridin-2-ylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.552296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19034854
• LogD (pH = 7.4): 1.4146852
• Log P: 1.7017269
• 摩尔折射率: 101.7937 cm^3
• 极化性: 38.750633 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: 0.42
• LOG S: -2.14
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6