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

• ChemBase编号: 384467
• 分子式: C28H39N3O2
• 平均质量: 449.62816
• 单一同位素质量: 449.3042275
• SMILES: N(C(=O)c1ccc(N(C)C)cc1)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N(C)C)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C28H39N3O2/c1-22-7-4-5-8-25(22)20-30-16-14-23(15-17-30)19-31(21-27-9-6-18-33-27)28(32)24-10-12-26(13-11-24)29(2)3/h4-5,7-8,10-13,23,27H,6,9,14-21H2,1-3H3
• InChIKey: AFXKUTDIFTWSSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-(dimethylamino)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-(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): 1.226752
• LogD (pH = 7.4): 2.7149217
• Log P: 4.5231724
• 摩尔折射率: 137.536 cm^3
• 极化性: 52.21299 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: -4.8
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7