1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one

• ChemBase编号: 473578
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)CC2CCN(CC2)C(C)C)CCC1
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)N1CCCC1c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C22H32N4O/c1-16(2)25-13-10-17(11-14-25)15-21(27)26-12-6-9-20(26)22-23-18-7-4-5-8-19(18)24(22)3/h4-5,7-8,16-17,20H,6,9-15H2,1-3H3
• InChIKey: ILKJVALUAIQEOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-1-[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 2-{1-[(1-isopropyl-4-piperidinyl)acetyl]-2-pyrrolidinyl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6235618
• LogD (pH = 7.4): 0.86531365
• Log P: 2.7910016
• 摩尔折射率: 108.7612 cm^3
• 极化性: 43.487617 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.66
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4