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

• ChemBase编号: 859640
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: C(=O)(c1c(C(=O)OC)cccc1)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCC(CC1)CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C23H27N3O4/c1-30-23(29)20-7-3-2-6-19(20)22(28)26-13-10-17(11-14-26)8-9-21(27)25-16-18-5-4-12-24-15-18/h2-7,12,15,17H,8-11,13-14,16H2,1H3,(H,25,27)
• InChIKey: ISRKEWJPOAKLCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.042105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8319908
• LogD (pH = 7.4): 1.9035164
• Log P: 1.9045302
• 摩尔折射率: 113.6877 cm^3
• 极化性: 43.34279 Å^3
• 极化表面积: 88.6 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: 1.19
• LOG S: -4.7
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7