N,N-dimethyl-6-[3-(2-phenylethyl)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 782701
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(c2ncc(C(=O)N(C)C)cc2)CC(CCc2ccccc2)CCC1
• Canonical SMILES: CN(C(=O)c1ccc(nc1)N1CCCC(C1)CCc1ccccc1)C
• InChI: InChI=1S/C21H27N3O/c1-23(2)21(25)19-12-13-20(22-15-19)24-14-6-9-18(16-24)11-10-17-7-4-3-5-8-17/h3-5,7-8,12-13,15,18H,6,9-11,14,16H2,1-2H3
• InChIKey: AYHLMYBWJBLTCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-[3-(2-phenylethyl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-6-[3-(2-phenylethyl)piperidin-1-yl]pyridine-3-carboxamide
• 别名: N,N-dimethyl-6-[3-(2-phenylethyl)-1-piperidinyl]nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.90688
• LogD (pH = 7.4): 3.9931202
• Log P: 3.9943476
• 摩尔折射率: 103.4256 cm^3
• 极化性: 38.77246 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.53
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5