3-chloro-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)benzamide

• ChemBase编号: 344178
• 分子式: C22H27ClN2O
• 平均质量: 370.91558
• 单一同位素质量: 370.18119117
• SMILES: C(=O)(N(CC1CN(CCC1)C)CCc1ccccc1)c1cc(Cl)ccc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1cccc(c1)Cl)CCc1ccccc1
• InChI: InChI=1S/C22H27ClN2O/c1-24-13-6-9-19(16-24)17-25(14-12-18-7-3-2-4-8-18)22(26)20-10-5-11-21(23)15-20/h2-5,7-8,10-11,15,19H,6,9,12-14,16-17H2,1H3
• InChIKey: YVBJKEBHUCWAFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)benzamide
• IUPAC传统名: 3-chloro-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)benzamide
• 别名: 3-chloro-N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3302445
• LogD (pH = 7.4): 3.0056808
• Log P: 4.417381
• 摩尔折射率: 109.2725 cm^3
• 极化性: 41.995003 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: 4.92
• LOG S: -4.5
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6