N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(2-methylpyridin-3-yl)oxy]-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 583852
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(=O)(N(Cc1n(ccn1)C)C(C)C)C1(Oc2c(nccc2)C)CCNCC1
• Canonical SMILES: CC(N(C(=O)C1(CCNCC1)Oc1cccnc1C)Cc1nccn1C)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)25(14-18-23-12-13-24(18)4)19(26)20(7-10-21-11-8-20)27-17-6-5-9-22-16(17)3/h5-6,9,12-13,15,21H,7-8,10-11,14H2,1-4H3
• InChIKey: AHFFZUPYKXWWKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(2-methylpyridin-3-yl)oxy]-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide
• 别名: N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.687384
• LogD (pH = 7.4): -1.8052016
• Log P: 0.39579904
• 摩尔折射率: 103.8107 cm^3
• 极化性: 40.466034 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.47
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6