1-(4-{[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 757387
• 分子式: C23H41N3O2
• 平均质量: 391.59054
• 单一同位素质量: 391.31987757
• SMILES: N1(C(=O)C)CCC(N(CC2OCCC2)CC2CCN(CC2)C2CCCC2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H41N3O2/c1-19(27)24-14-10-22(11-15-24)26(18-23-7-4-16-28-23)17-20-8-12-25(13-9-20)21-5-2-3-6-21/h20-23H,2-18H2,1H3
• InChIKey: DWQHHJXACUAMSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}piperidin-1-yl)ethanone
• 别名: 1-acetyl-N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(tetrahydro-2-furanylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.249316
• LogD (pH = 7.4): -3.8170512
• Log P: 1.7045677
• 摩尔折射率: 114.6474 cm^3
• 极化性: 45.129665 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.06
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6