N-[(3-methoxyphenyl)methyl]-3-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 536194
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C25H32N4O2/c1-28-23-11-4-3-10-22(23)27-24(28)18-29-14-6-8-19(17-29)12-13-25(30)26-16-20-7-5-9-21(15-20)31-2/h3-5,7,9-11,15,19H,6,8,12-14,16-18H2,1-2H3,(H,26,30)
• InChIKey: QWDWKHRIYQUHTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-{1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(3-methoxybenzyl)-3-{1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.554286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1056533
• LogD (pH = 7.4): 2.8026428
• Log P: 3.2655132
• 摩尔折射率: 123.0106 cm^3
• 极化性: 48.958603 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.68
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7