(3-{2-[1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 453435
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCCN(C)C)CCC2)cc(no1)C1CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1onc(c1)C1CC1)C
• InChI: InChI=1S/C20H29N5O2/c1-23(2)9-4-11-24-12-8-21-19(24)16-5-3-10-25(14-16)20(26)18-13-17(22-27-18)15-6-7-15/h8,12-13,15-16H,3-7,9-11,14H2,1-2H3
• InChIKey: LLERKVYUEXZZIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: 3-(2-{1-[(3-cyclopropyl-5-isoxazolyl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)-N,N-dimethyl-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.883841
• LogD (pH = 7.4): -1.0704132
• Log P: 1.1994358
• 摩尔折射率: 105.0589 cm^3
• 极化性: 39.42951 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.97
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 7