N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(1-methylcyclopropyl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 444493
• 分子式: C23H40N2O2
• 平均质量: 376.5759
• 单一同位素质量: 376.30897853
• SMILES: N(C(=O)CCC1(CC1)C)(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1CCCC1)CCC1(C)CC1
• InChI: InChI=1S/C23H40N2O2/c1-23(12-13-23)11-8-22(26)25(18-21-7-4-16-27-21)17-19-9-14-24(15-10-19)20-5-2-3-6-20/h19-21H,2-18H2,1H3
• InChIKey: MUPHLYHQERUPHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(1-methylcyclopropyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(1-methylcyclopropyl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-3-(1-methylcyclopropyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.063790016
• LogD (pH = 7.4): 0.890196
• Log P: 3.390775
• 摩尔折射率: 110.2467 cm^3
• 极化性: 43.603436 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.07
• LOG S: -3.78
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8