methyl 3-{[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)carbamoyl}propanoate

• ChemBase编号: 719677
• 分子式: C21H36N2O4
• 平均质量: 380.52154
• 单一同位素质量: 380.26750764
• SMILES: N(C(=O)CCC(=O)OC)(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: COC(=O)CCC(=O)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H36N2O4/c1-26-21(25)9-8-20(24)23(16-19-7-4-14-27-19)15-17-10-12-22(13-11-17)18-5-2-3-6-18/h17-19H,2-16H2,1H3
• InChIKey: IHXKMUFIQZHITK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)carbamoyl}propanoate
• IUPAC传统名: methyl 3-{[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)carbamoyl}propanoate
• 别名: methyl 4-[[(1-cyclopentyl-4-piperidinyl)methyl](tetrahydro-2-furanylmethyl)amino]-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8060449
• LogD (pH = 7.4): -0.8520606
• Log P: 1.6485183
• 摩尔折射率: 104.8587 cm^3
• 极化性: 41.42628 Å^3
• 极化表面积: 59.08 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: 2.74
• LOG S: -2.62
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8