(cyclopropylmethyl)({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine

• ChemBase编号: 458372
• 分子式: C23H36N2O
• 平均质量: 356.54474
• 单一同位素质量: 356.28276378
• SMILES: N1(Cc2c(C)cccc2)CCC(CN(CC2CC2)CC2OCCC2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(CC1CCCO1)CC1CC1
• InChI: InChI=1S/C23H36N2O/c1-19-5-2-3-6-22(19)17-24-12-10-21(11-13-24)16-25(15-20-8-9-20)18-23-7-4-14-26-23/h2-3,5-6,20-21,23H,4,7-18H2,1H3
• InChIKey: SEILCMXZZTWNHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7416089
• LogD (pH = 7.4): -0.8227009
• Log P: 4.1146374
• 摩尔折射率: 110.1077 cm^3
• 极化性: 43.155235 Å^3
• 极化表面积: 15.71 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 0
• Log P: 4.67
• LOG S: -2.96
• 极化表面积: 15.71 Å^2