N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 749212
• 分子式: C23H29FN2O3
• 平均质量: 400.4863632
• 单一同位素质量: 400.21622102
• SMILES: N(C(=O)c1occc1)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1ccco1)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H29FN2O3/c24-21-7-2-1-5-19(21)16-25-11-9-18(10-12-25)15-26(17-20-6-3-13-28-20)23(27)22-8-4-14-29-22/h1-2,4-5,7-8,14,18,20H,3,6,9-13,15-17H2
• InChIKey: ZMVVZYZJWLEGKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.61490023
• LogD (pH = 7.4): 2.3814847
• Log P: 3.1046557
• 摩尔折射率: 110.6735 cm^3
• 极化性: 42.156452 Å^3
• 极化表面积: 45.92 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: 0
• Log P: 3.26
• LOG S: -3.46
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7