2-(dimethylamino)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 833528
• 分子式: C28H39N3O2
• 平均质量: 449.62816
• 单一同位素质量: 449.3042275
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(C)cccc3)CC2)c(N(C)C)cccc1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(C(=O)c1ccccc1N(C)C)CC1CCCO1
• InChI: InChI=1S/C28H39N3O2/c1-22-9-4-5-10-24(22)20-30-16-14-23(15-17-30)19-31(21-25-11-8-18-33-25)28(32)26-12-6-7-13-27(26)29(2)3/h4-7,9-10,12-13,23,25H,8,11,14-21H2,1-3H3
• InChIKey: LGVGYQKEUNKQQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 2-(dimethylamino)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• 别名: 2-(dimethylamino)-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.230385
• LogD (pH = 7.4): 2.7149677
• Log P: 4.5231724
• 摩尔折射率: 137.536 cm^3
• 极化性: 52.214993 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.87
• LOG S: -4.09
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7