1-(4-{[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 544580
• 分子式: C26H36N2O2S
• 平均质量: 440.64124
• 单一同位素质量: 440.2497494
• SMILES: c1(scc(c1)CN(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1)C(=O)C
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(Cc1csc(c1)C(=O)C)CC1CCCO1
• InChI: InChI=1S/C26H36N2O2S/c1-20-6-3-4-7-24(20)17-27-11-9-22(10-12-27)15-28(18-25-8-5-13-30-25)16-23-14-26(21(2)29)31-19-23/h3-4,6-7,14,19,22,25H,5,8-13,15-18H2,1-2H3
• InChIKey: IAPZJIILFPEKBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[{[1-(2-methylbenzyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0252132
• LogD (pH = 7.4): 1.981222
• Log P: 4.529062
• 摩尔折射率: 130.071 cm^3
• 极化性: 50.317352 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.79
• LOG S: -2.75
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9