methyl 3-{[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)carbamoyl}propanoate

• ChemBase编号: 431264
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(CC(CN(C(=O)CCC(=O)OC)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: COC(=O)CCC(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C23H35N3O3/c1-29-23(28)12-11-22(27)26(16-19-7-5-13-24-15-19)18-20-8-6-14-25(17-20)21-9-3-2-4-10-21/h5,7,13,15,20-21H,2-4,6,8-12,14,16-18H2,1H3
• InChIKey: ZQATVTJYZAYCJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)carbamoyl}propanoate
• IUPAC传统名: methyl 3-{[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)carbamoyl}propanoate
• 别名: methyl 4-[[(1-cyclohexyl-3-piperidinyl)methyl](3-pyridinylmethyl)amino]-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3036332
• LogD (pH = 7.4): -0.344746
• Log P: 2.2228553
• 摩尔折射率: 113.5619 cm^3
• 极化性: 44.617146 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 2.56
• LOG S: -2.77
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8