N-[4-(4-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}piperidin-1-yl)phenyl]cyclopentanecarboxamide

• ChemBase编号: 331243
• 分子式: C29H39FN4O
• 平均质量: 478.6445632
• 单一同位素质量: 478.31079011
• SMILES: N1(c2ccc(NC(=O)C3CCCC3)cc2)CCC(N2CCN(Cc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C1CCN(CC1)c1ccc(cc1)NC(=O)C1CCCC1
• InChI: InChI=1S/C29H39FN4O/c30-25-8-6-23(7-9-25)22-32-16-3-17-33(21-20-32)28-14-18-34(19-15-28)27-12-10-26(11-13-27)31-29(35)24-4-1-2-5-24/h6-13,24,28H,1-5,14-22H2,(H,31,35)
• InChIKey: BVKZSRUWCSAYAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[4-(4-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• 别名: N-(4-{4-[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]-1-piperidinyl}phenyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.575062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2784103
• LogD (pH = 7.4): 2.5114849
• Log P: 4.7889943
• 摩尔折射率: 143.1464 cm^3
• 极化性: 54.080456 Å^3
• 极化表面积: 38.82 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: 4.96
• LOG S: -5.91
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6