3-(1H-1,3-benzodiazol-1-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 557884
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1cn(c2c1cccc2)CCC(=O)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCn1cnc2c1cccc2)CC1CC1
• InChI: InChI=1S/C20H27N3O2/c24-14-20(12-16-6-7-16)9-3-10-22(13-20)19(25)8-11-23-15-21-17-4-1-2-5-18(17)23/h1-2,4-5,15-16,24H,3,6-14H2
• InChIKey: JHQNPCSEVMDINB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-1-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1,3-benzodiazol-1-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]propan-1-one
• 别名: [1-[3-(1H-benzimidazol-1-yl)propanoyl]-3-(cyclopropylmethyl)piperidin-3-yl]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): 1.5594542
• LogD (pH = 7.4): 1.8572735
• Log P: 1.8635848
• 摩尔折射率: 96.9996 cm^3
• 极化性: 38.957207 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: 2.49
• LOG S: -3.82
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6