N-methyl-2-(4-phenylpiperidin-1-yl)-N-[2-(pyridin-4-yl)ethyl]acetamide

• ChemBase编号: 477810
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C(=O)(CN1CCC(CC1)c1ccccc1)N(CCc1ccncc1)C
• Canonical SMILES: CN(C(=O)CN1CCC(CC1)c1ccccc1)CCc1ccncc1
• InChI: InChI=1S/C21H27N3O/c1-23(14-9-18-7-12-22-13-8-18)21(25)17-24-15-10-20(11-16-24)19-5-3-2-4-6-19/h2-8,12-13,20H,9-11,14-17H2,1H3
• InChIKey: KPOSXLNMOJXCNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-phenylpiperidin-1-yl)-N-[2-(pyridin-4-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-(4-phenylpiperidin-1-yl)-N-[2-(pyridin-4-yl)ethyl]acetamide
• 别名: N-methyl-2-(4-phenylpiperidin-1-yl)-N-(2-pyridin-4-ylethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.08937401
• LogD (pH = 7.4): 1.7660192
• Log P: 2.3752134
• 摩尔折射率: 101.6846 cm^3
• 极化性: 39.386063 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.31
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6