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

• ChemBase编号: 512688
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)c1cccc(c1)C(=O)OC)Cc1ccncc1
• InChI: InChI=1S/C22H27N3O3/c1-3-24(15-17-9-11-23-12-10-17)20-8-5-13-25(16-20)21(26)18-6-4-7-19(14-18)22(27)28-2/h4,6-7,9-12,14,20H,3,5,8,13,15-16H2,1-2H3
• InChIKey: QVJBXJLMTMDTJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26482895
• LogD (pH = 7.4): 1.4848902
• Log P: 2.6225328
• 摩尔折射率: 109.3897 cm^3
• 极化性: 41.800194 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -2.46
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5