N-({1-[(3-fluorophenyl)methyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide

• ChemBase编号: 768378
• 分子式: C24H25FN2O
• 平均质量: 376.4665032
• 单一同位素质量: 376.19509165
• SMILES: C(=O)(c1c2c(ccc1)cccc2)NCC1CN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C24H25FN2O/c25-21-10-3-6-18(14-21)16-27-13-5-7-19(17-27)15-26-24(28)23-12-4-9-20-8-1-2-11-22(20)23/h1-4,6,8-12,14,19H,5,7,13,15-17H2,(H,26,28)
• InChIKey: WGBUMOSOXHQVHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.402775
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7959528
• LogD (pH = 7.4): 3.570088
• Log P: 4.4331775
• 摩尔折射率: 111.4826 cm^3
• 极化性: 43.62349 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.64
• LOG S: -5.26
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5