N-[(3-chlorophenyl)methyl]-3-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 730765
• 分子式: C24H29ClN4O
• 平均质量: 424.96626
• 单一同位素质量: 424.20298925
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C24H29ClN4O/c1-28-22-8-3-2-7-21(22)27-23(28)17-29-13-11-18(12-14-29)9-10-24(30)26-16-19-5-4-6-20(25)15-19/h2-8,15,18H,9-14,16-17H2,1H3,(H,26,30)
• InChIKey: DVDBGRPJQZRIGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-{1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(3-chlorobenzyl)-3-{1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.851048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6057787
• LogD (pH = 7.4): 3.3487456
• Log P: 3.9492753
• 摩尔折射率: 121.4292 cm^3
• 极化性: 48.289253 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.41
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7