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

• ChemBase编号: 545383
• 分子式: C23H35N5O
• 平均质量: 397.5569
• 单一同位素质量: 397.28416077
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H35N5O/c1-2-28-13-5-6-19(28)16-24-23(29)10-9-18-11-14-27(15-12-18)17-22-25-20-7-3-4-8-21(20)26-22/h3-4,7-8,18-19H,2,5-6,9-17H2,1H3,(H,24,29)(H,25,26)
• InChIKey: KXGNTTWTSLCGNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.481483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.046755
• LogD (pH = 7.4): 0.3128108
• Log P: 2.2380984
• 摩尔折射率: 117.094 cm^3
• 极化性: 46.93879 Å^3
• 极化表面积: 64.26 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: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -2.94
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 7