3-(3-chloro-1,2-oxazol-5-yl)-1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 563476
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2cc(no2)Cl)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)CCc1onc(c1)Cl
• InChI: InChI=1S/C18H23ClN4O2/c19-16-11-15(25-21-16)3-4-17(24)22-8-5-14(6-9-22)18-20-7-10-23(18)12-13-1-2-13/h7,10-11,13-14H,1-6,8-9,12H2
• InChIKey: SVQKMWMXJYYUIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(3-chloroisoxazol-5-yl)propanoyl]-4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2470312
• LogD (pH = 7.4): 1.896866
• Log P: 1.9273834
• 摩尔折射率: 96.9522 cm^3
• 极化性: 36.504322 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.08
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6