N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)cyclopentanecarboxamide

• ChemBase编号: 477196
• 分子式: C21H32N2O
• 平均质量: 328.49158
• 单一同位素质量: 328.25146365
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccccc1)C1CCCC1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)C1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C21H32N2O/c1-22-14-11-19(12-15-22)17-23(21(24)20-9-5-6-10-20)16-13-18-7-3-2-4-8-18/h2-4,7-8,19-20H,5-6,9-17H2,1H3
• InChIKey: NKXSSFTVACIALR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)cyclopentanecarboxamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)cyclopentanecarboxamide
• 别名: N-[(1-methyl-4-piperidinyl)methyl]-N-(2-phenylethyl)cyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.40971223
• LogD (pH = 7.4): 2.0242612
• Log P: 3.5865386
• 摩尔折射率: 100.4972 cm^3
• 极化性: 39.25488 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.2
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6