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

• ChemBase编号: 468187
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(CC(N(Cc2ccncc2)CC)CCC1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1ccc(cc1)C(=O)OC)Cc1ccncc1
• InChI: InChI=1S/C22H29N3O2/c1-3-25(16-19-10-12-23-13-11-19)21-5-4-14-24(17-21)15-18-6-8-20(9-7-18)22(26)27-2/h6-13,21H,3-5,14-17H2,1-2H3
• InChIKey: CQRBGGQIPMCDIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22705278
• LogD (pH = 7.4): 1.3844243
• Log P: 3.2659373
• 摩尔折射率: 109.0606 cm^3
• 极化性: 42.34497 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 3.73
• LOG S: -1.94
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6