1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 854035
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C(=O)CCn2c(ncc2)C)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCn1ccnc1C)CC1CC1
• InChI: InChI=1S/C17H27N3O2/c1-14-18-7-10-19(14)9-5-16(22)20-8-2-6-17(12-20,13-21)11-15-3-4-15/h7,10,15,21H,2-6,8-9,11-13H2,1H3
• InChIKey: NQXLFHLTWYIVFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: {3-(cyclopropylmethyl)-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.069979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4305488
• LogD (pH = 7.4): 0.33820698
• Log P: 0.58192134
• 摩尔折射率: 85.4846 cm^3
• 极化性: 33.223816 Å^3
• 极化表面积: 58.36 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: 0.92
• LOG S: -2.21
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6