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

• ChemBase编号: 499888
• 分子式: C23H43N3O
• 平均质量: 377.60702
• 单一同位素质量: 377.34061301
• SMILES: N1(CC(CN(C(=O)CC(C)C)CCN2CCCCC2)CCC1)C1CCCC1
• Canonical SMILES: CC(CC(=O)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1)C
• InChI: InChI=1S/C23H43N3O/c1-20(2)17-23(27)26(16-15-24-12-6-3-7-13-24)19-21-9-8-14-25(18-21)22-10-4-5-11-22/h20-22H,3-19H2,1-2H3
• InChIKey: PDTZBEIXUHRLPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6364186
• LogD (pH = 7.4): 0.18639435
• Log P: 3.6018636
• 摩尔折射率: 114.7804 cm^3
• 极化性: 45.18247 Å^3
• 极化表面积: 26.79 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: 4.47
• LOG S: -2.75
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7