1'-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]

• ChemBase编号: 453368
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: n1c2c(n(c1)C)ccc(C(=O)N1CCC3(c4c(CC3)cccc4)CC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C22H23N3O/c1-24-15-23-19-14-17(6-7-20(19)24)21(26)25-12-10-22(11-13-25)9-8-16-4-2-3-5-18(16)22/h2-7,14-15H,8-13H2,1H3
• InChIKey: GTTFYMFUJUCEDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-(1-methyl-1,3-benzodiazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]
• 别名: 1'-[(1-methyl-1H-benzimidazol-5-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3311355
• LogD (pH = 7.4): 3.4011126
• Log P: 3.4021044
• 摩尔折射率: 103.2367 cm^3
• 极化性: 40.2161 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.18
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1