methyl 4-[(4-{2-[(pyridin-3-ylmethyl)carbamoyl]ethyl}piperidin-1-yl)methyl]benzoate

• ChemBase编号: 628206
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: C(=O)(c1ccc(CN2CCC(CCC(=O)NCc3cnccc3)CC2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C23H29N3O3/c1-29-23(28)21-7-4-19(5-8-21)17-26-13-10-18(11-14-26)6-9-22(27)25-16-20-3-2-12-24-15-20/h2-5,7-8,12,15,18H,6,9-11,13-14,16-17H2,1H3,(H,25,27)
• InChIKey: QBCNGXIMXIFODO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(4-{2-[(pyridin-3-ylmethyl)carbamoyl]ethyl}piperidin-1-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(4-{2-[(pyridin-3-ylmethyl)carbamoyl]ethyl}piperidin-1-yl)methyl]benzoate
• 别名: methyl 4-[(4-{3-oxo-3-[(3-pyridinylmethyl)amino]propyl}-1-piperidinyl)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 15.392658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6653116
• LogD (pH = 7.4): 1.0482782
• Log P: 2.5479345
• 摩尔折射率: 113.3586 cm^3
• 极化性: 43.856632 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.95
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8