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

• ChemBase编号: 468292
• 分子式: C24H29ClFN3O2
• 平均质量: 445.9573632
• 单一同位素质量: 445.19323308
• SMILES: N(C(=O)c1cc(ncc1)Cl)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Clc1nccc(c1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H29ClFN3O2/c25-23-14-19(7-10-27-23)24(30)29(17-21-5-3-13-31-21)15-18-8-11-28(12-9-18)16-20-4-1-2-6-22(20)26/h1-2,4,6-7,10,14,18,21H,3,5,8-9,11-13,15-17H2
• InChIKey: WGOYJZFSXXCXJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1612024
• LogD (pH = 7.4): 2.9277875
• Log P: 3.6509585
• 摩尔折射率: 121.9918 cm^3
• 极化性: 46.324314 Å^3
• 极化表面积: 45.67 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: 3.74
• LOG S: -4.25
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7