3,5-dimethoxy-N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 692122
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)NCC1CN(Cc2nc(ccc2)C)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C22H29N3O3/c1-16-6-4-8-19(24-16)15-25-9-5-7-17(14-25)13-23-22(26)18-10-20(27-2)12-21(11-18)28-3/h4,6,8,10-12,17H,5,7,9,13-15H2,1-3H3,(H,23,26)
• InChIKey: FPFUSORNTRLMNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 3,5-dimethoxy-N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)benzamide
• 别名: 3,5-dimethoxy-N-({1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.219595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12554903
• LogD (pH = 7.4): 1.5554032
• Log P: 1.980826
• 摩尔折射率: 109.6548 cm^3
• 极化性: 42.341526 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.08
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5