N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)azepane-4-carboxamide

• ChemBase编号: 537981
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)C1CCNCCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)C1CCNCCC1)CCc1ccccc1
• InChI: InChI=1S/C21H33N3O/c1-23-15-11-20(12-16-23)24(17-10-18-6-3-2-4-7-18)21(25)19-8-5-13-22-14-9-19/h2-4,6-7,19-20,22H,5,8-17H2,1H3
• InChIKey: ZEKFKLFUIAXHLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)azepane-4-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)azepane-4-carboxamide
• 别名: N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-4-azepanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.074141
• LogD (pH = 7.4): -1.9299945
• Log P: 2.0051508
• 摩尔折射率: 104.1106 cm^3
• 极化性: 40.777603 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.99
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5