1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase编号: 396513
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)COCc1nc2c([nH]1)cc(cc2)C)CC1CC1
• InChI: InChI=1S/C21H29N3O3/c1-15-3-6-17-18(9-15)23-19(22-17)11-27-12-20(26)24-8-2-7-21(13-24,14-25)10-16-4-5-16/h3,6,9,16,25H,2,4-5,7-8,10-14H2,1H3,(H,22,23)
• InChIKey: GYPRFWXPEBOTER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC传统名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]ethanone
• 别名: (3-(cyclopropylmethyl)-1-{[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 11.399647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7544042
• LogD (pH = 7.4): 1.8636178
• Log P: 1.8652606
• 摩尔折射率: 103.3388 cm^3
• 极化性: 41.404682 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.58
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7