N-[2-(4-chlorophenyl)ethyl]-N-(pyridin-3-ylmethyl)morpholine-2-carboxamide

• ChemBase编号: 650083
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: C(=O)(N(Cc1cnccc1)CCc1ccc(Cl)cc1)C1OCCNC1
• Canonical SMILES: Clc1ccc(cc1)CCN(C(=O)C1CNCCO1)Cc1cccnc1
• InChI: InChI=1S/C19H22ClN3O2/c20-17-5-3-15(4-6-17)7-10-23(14-16-2-1-8-21-12-16)19(24)18-13-22-9-11-25-18/h1-6,8,12,18,22H,7,9-11,13-14H2
• InChIKey: TXGYZOHCUOGUJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-N-(pyridin-3-ylmethyl)morpholine-2-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-N-(pyridin-3-ylmethyl)morpholine-2-carboxamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-N-(pyridin-3-ylmethyl)morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 17.948853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2226488
• LogD (pH = 7.4): 1.5450054
• Log P: 2.04295
• 摩尔折射率: 97.8415 cm^3
• 极化性: 38.315903 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.65
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6