N,N-dimethyl-4-(4-{[(2-methylphenyl)(pyridin-4-yl)methyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 475553
• 分子式: C27H32N4O
• 平均质量: 428.56918
• 单一同位素质量: 428.25761166
• SMILES: C(=O)(c1ccc(N2CCC(NC(c3c(C)cccc3)c3ccncc3)CC2)cc1)N(C)C
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NC(c1ccccc1C)c1ccncc1)N(C)C
• InChI: InChI=1S/C27H32N4O/c1-20-6-4-5-7-25(20)26(21-12-16-28-17-13-21)29-23-14-18-31(19-15-23)24-10-8-22(9-11-24)27(32)30(2)3/h4-13,16-17,23,26,29H,14-15,18-19H2,1-3H3
• InChIKey: PSKFNUFDGMQWKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-(4-{[(2-methylphenyl)(pyridin-4-yl)methyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N,N-dimethyl-4-(4-{[(2-methylphenyl)(pyridin-4-yl)methyl]amino}piperidin-1-yl)benzamide
• 别名: N,N-dimethyl-4-(4-{[(2-methylphenyl)(4-pyridinyl)methyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79739827
• LogD (pH = 7.4): 2.2839875
• Log P: 3.8275025
• 摩尔折射率: 131.2945 cm^3
• 极化性: 49.90287 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 2.76
• LOG S: -5.17
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6