4-methyl-2-{1-[1-(propan-2-yl)piperidine-4-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 714587
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(C(=O)C2CCN(CC2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c([nH]1)cccc2C)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H30N4O/c1-14(2)24-12-9-16(10-13-24)21(26)25-11-5-8-18(25)20-22-17-7-4-6-15(3)19(17)23-20/h4,6-7,14,16,18H,5,8-13H2,1-3H3,(H,22,23)
• InChIKey: RSNKOVVAGXNVAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{1-[1-(propan-2-yl)piperidine-4-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(1-isopropylpiperidine-4-carbonyl)pyrrolidin-2-yl]-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(1-isopropylpiperidin-4-yl)carbonyl]pyrrolidin-2-yl}-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.905427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.64387745
• LogD (pH = 7.4): 0.9624757
• Log P: 2.8921454
• 摩尔折射率: 104.3306 cm^3
• 极化性: 41.64533 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.32
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3