N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 395598
• 分子式: C24H37N5O
• 平均质量: 411.58348
• 单一同位素质量: 411.29981083
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C24H37N5O/c1-3-29-14-6-7-20(29)17-25-24(30)11-10-19-12-15-28(16-13-19)18-23-26-21-8-4-5-9-22(21)27(23)2/h4-5,8-9,19-20H,3,6-7,10-18H2,1-2H3,(H,25,30)
• InChIKey: XGVZGZBZICWGMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.918623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9953463
• LogD (pH = 7.4): 0.40754566
• Log P: 2.4617746
• 摩尔折射率: 121.9907 cm^3
• 极化性: 48.701466 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.27
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7