3-[1-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 487098
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: n1c2c(n(c1)C)ccc(C(=O)N1CCC(CC1)CCC(=O)NCC1OCCC1)c2
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)c1ccc2c(c1)ncn2C
• InChI: InChI=1S/C22H30N4O3/c1-25-15-24-19-13-17(5-6-20(19)25)22(28)26-10-8-16(9-11-26)4-7-21(27)23-14-18-3-2-12-29-18/h5-6,13,15-16,18H,2-4,7-12,14H2,1H3,(H,23,27)
• InChIKey: DSCIZGIMEDCDKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(1-methyl-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(1-methyl-1H-benzimidazol-5-yl)carbonyl]piperidin-4-yl}-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.251803
• LogD (pH = 7.4): 1.321784
• Log P: 1.3227757
• 摩尔折射率: 111.2686 cm^3
• 极化性: 43.623558 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.422283

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.87
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6