N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-methoxy-N-[2-(piperidin-1-yl)ethyl]propanamide

• ChemBase编号: 436352
• 分子式: C22H41N3O2
• 平均质量: 379.57984
• 单一同位素质量: 379.31987757
• SMILES: N1(CC(CN(C(=O)CCOC)CCN2CCCCC2)CCC1)C1CCCC1
• Canonical SMILES: COCCC(=O)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C22H41N3O2/c1-27-17-11-22(26)25(16-15-23-12-5-2-6-13-23)19-20-8-7-14-24(18-20)21-9-3-4-10-21/h20-21H,2-19H2,1H3
• InChIKey: AHTHSHBTIYABAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-methoxy-N-[2-(piperidin-1-yl)ethyl]propanamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-methoxy-N-[2-(piperidin-1-yl)ethyl]propanamide
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-3-methoxy-N-[2-(1-piperidinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.0056505
• LogD (pH = 7.4): -1.1828377
• Log P: 2.2326312
• 摩尔折射率: 112.1567 cm^3
• 极化性: 44.01747 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -1.32
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8