N-(5-chloro-2-methoxyphenyl)-4-(hydroxymethyl)-4-(oxan-2-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 492510
• 分子式: C20H29ClN2O4
• 平均质量: 396.90826
• 单一同位素质量: 396.1815851
• SMILES: C(=O)(N1CCC(CC2OCCCC2)(CC1)CO)Nc1cc(ccc1OC)Cl
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1cc(Cl)ccc1OC)CC1CCCCO1
• InChI: InChI=1S/C20H29ClN2O4/c1-26-18-6-5-15(21)12-17(18)22-19(25)23-9-7-20(14-24,8-10-23)13-16-4-2-3-11-27-16/h5-6,12,16,24H,2-4,7-11,13-14H2,1H3,(H,22,25)
• InChIKey: NFTAKVHGULVPJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-4-(hydroxymethyl)-4-(oxan-2-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-4-(hydroxymethyl)-4-(oxan-2-ylmethyl)piperidine-1-carboxamide
• 别名: N-(5-chloro-2-methoxyphenyl)-4-(hydroxymethyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.70443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.488947
• LogD (pH = 7.4): 2.4889266
• Log P: 2.4889472
• 摩尔折射率: 106.6926 cm^3
• 极化性: 40.881077 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -4.72
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4