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

• ChemBase编号: 377911
• 分子式: C22H38N2O4
• 平均质量: 394.54812
• 单一同位素质量: 394.28315771
• SMILES: N(C(=O)CCCC(=O)OC)(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: COC(=O)CCCC(=O)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H38N2O4/c1-27-22(26)10-4-9-21(25)24(17-20-8-5-15-28-20)16-18-11-13-23(14-12-18)19-6-2-3-7-19/h18-20H,2-17H2,1H3
• InChIKey: MGUPTVRBVXSOBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)carbamoyl}butanoate
• IUPAC传统名: methyl 4-{[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)carbamoyl}butanoate
• 别名: methyl 5-[[(1-cyclopentyl-4-piperidinyl)methyl](tetrahydro-2-furanylmethyl)amino]-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3614764
• LogD (pH = 7.4): -0.40749195
• Log P: 2.093087
• 摩尔折射率: 109.4597 cm^3
• 极化性: 43.2643 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.33
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9