methyl N-({[(1-benzylpiperidin-4-yl)methyl](methyl)carbamoyl}methyl)carbamate

• ChemBase编号: 510594
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(N(CC1CCN(Cc2ccccc2)CC1)C)CNC(=O)OC
• Canonical SMILES: COC(=O)NCC(=O)N(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C18H27N3O3/c1-20(17(22)12-19-18(23)24-2)13-16-8-10-21(11-9-16)14-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3,(H,19,23)
• InChIKey: PHXDGFRPXYXGPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-({[(1-benzylpiperidin-4-yl)methyl](methyl)carbamoyl}methyl)carbamate
• IUPAC传统名: methyl N-({[(1-benzylpiperidin-4-yl)methyl](methyl)carbamoyl}methyl)carbamate
• 别名: methyl {2-[[(1-benzyl-4-piperidinyl)methyl](methyl)amino]-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.800998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0518372
• LogD (pH = 7.4): -0.4528132
• Log P: 1.1429517
• 摩尔折射率: 93.5681 cm^3
• 极化性: 36.33541 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.79
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7