N3-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 771019
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: C(=O)(N1CC(C(=O)NCC2(CC2)Cn2cncc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C17H27N5O2/c1-20(2)16(24)22-8-3-4-14(10-22)15(23)19-11-17(5-6-17)12-21-9-7-18-13-21/h7,9,13-14H,3-6,8,10-12H2,1-2H3,(H,19,23)
• InChIKey: BBBYVUANQHGTON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-N~1~,N~1~-dimethylpiperidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.656373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8808831
• LogD (pH = 7.4): -0.41663286
• Log P: -0.34854215
• 摩尔折射率: 91.4392 cm^3
• 极化性: 35.050167 Å^3
• 极化表面积: 70.47 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: 0.99
• LOG S: -2.48
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5