N-({1-[3-(1H-imidazol-1-yl)propyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide

• ChemBase编号: 382417
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: C(=O)(c1c2c(ccc1)cccc2)NCC1CN(CCCn2cncc2)CCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)NCC1CCCN(C1)CCCn1cncc1
• InChI: InChI=1S/C23H28N4O/c28-23(22-10-3-8-20-7-1-2-9-21(20)22)25-16-19-6-4-12-26(17-19)13-5-14-27-15-11-24-18-27/h1-3,7-11,15,18-19H,4-6,12-14,16-17H2,(H,25,28)
• InChIKey: QIMFSOKYYZMSGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(1H-imidazol-1-yl)propyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• IUPAC传统名: N-({1-[3-(imidazol-1-yl)propyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• 别名: N-({1-[3-(1H-imidazol-1-yl)propyl]piperidin-3-yl}methyl)-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.402775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1645832
• LogD (pH = 7.4): 0.55425495
• Log P: 2.5328891
• 摩尔折射率: 113.4595 cm^3
• 极化性: 44.404552 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.22
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7