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

• ChemBase编号: 742835
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(c(N2CC(CCc3ccccc3)CCC2)nccc1)C(=O)N(C)C
• Canonical SMILES: O=C(c1cccnc1N1CCCC(C1)CCc1ccccc1)N(C)C
• InChI: InChI=1S/C21H27N3O/c1-23(2)21(25)19-11-6-14-22-20(19)24-15-7-10-18(16-24)13-12-17-8-4-3-5-9-17/h3-6,8-9,11,14,18H,7,10,12-13,15-16H2,1-2H3
• InChIKey: NWHKKFLAQJGCIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[3-(2-phenylethyl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-2-[3-(2-phenylethyl)piperidin-1-yl]pyridine-3-carboxamide
• 别名: N,N-dimethyl-2-[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): 3.8511143
• LogD (pH = 7.4): 3.992189
• Log P: 3.9943476
• 摩尔折射率: 103.4256 cm^3
• 极化性: 38.774284 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: 2.86
• LOG S: -4.1
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5