N-cyclopropyl-4-methoxy-2-({1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 716256
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(Oc2c(C(=O)NC3CC3)ccc(c2)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1nc2c(n1C)cccc2)C(=O)NC1CC1
• InChI: InChI=1S/C25H30N4O3/c1-28-22-6-4-3-5-21(22)27-24(28)16-29-13-11-18(12-14-29)32-23-15-19(31-2)9-10-20(23)25(30)26-17-7-8-17/h3-6,9-10,15,17-18H,7-8,11-14,16H2,1-2H3,(H,26,30)
• InChIKey: ZUTAVADPSFXHGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.335772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9975347
• LogD (pH = 7.4): 2.3781369
• Log P: 2.532164
• 摩尔折射率: 123.3686 cm^3
• 极化性: 48.668438 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.66
• LOG S: -5.18
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6