N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylcyclopentanecarboxamide

• ChemBase编号: 690458
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)C1CCCC1
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)C1CCCC1)C
• InChI: InChI=1S/C22H34N2O2/c1-23(22(25)20-10-3-4-11-20)16-18-8-7-14-24(17-18)15-13-19-9-5-6-12-21(19)26-2/h5-6,9,12,18,20H,3-4,7-8,10-11,13-17H2,1-2H3
• InChIKey: ZRMXNCDUEQLSBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylcyclopentanecarboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylcyclopentanecarboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylcyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29944602
• LogD (pH = 7.4): 1.9187684
• Log P: 3.470424
• 摩尔折射率: 106.8616 cm^3
• 极化性: 41.677437 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.17
• LOG S: -3.29
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6