N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-N-(oxolan-3-ylmethyl)cyclopentanamine

• ChemBase编号: 722473
• 分子式: C25H40N2O
• 平均质量: 384.5979
• 单一同位素质量: 384.31406391
• SMILES: N(CC1COCC1)(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: Cc1ccccc1CCN1CCC(CC1)CN(C1CCCC1)CC1COCC1
• InChI: InChI=1S/C25H40N2O/c1-21-6-2-3-7-24(21)12-16-26-14-10-22(11-15-26)18-27(25-8-4-5-9-25)19-23-13-17-28-20-23/h2-3,6-7,22-23,25H,4-5,8-20H2,1H3
• InChIKey: YKJSUMWQHATYCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-N-(oxolan-3-ylmethyl)cyclopentanamine
• IUPAC传统名: N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-N-(oxolan-3-ylmethyl)cyclopentanamine
• 别名: N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-N-(tetrahydro-3-furanylmethyl)cyclopentanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3131957
• LogD (pH = 7.4): -0.9648823
• Log P: 4.577609
• 摩尔折射率: 119.6729 cm^3
• 极化性: 46.770283 Å^3
• 极化表面积: 15.71 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: 4.54
• LOG S: -3.04
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8