N-[2-(dimethylamino)ethyl]-3-{1-[(3-ethoxyphenyl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 454595
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(Cc2cc(OCC)ccc2)CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CCOc1cccc(c1)CN1CCC(CC1)CCC(=O)NCCN(C)C
• InChI: InChI=1S/C21H35N3O2/c1-4-26-20-7-5-6-19(16-20)17-24-13-10-18(11-14-24)8-9-21(25)22-12-15-23(2)3/h5-7,16,18H,4,8-15,17H2,1-3H3,(H,22,25)
• InChIKey: JCOPXHZCRYKCHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-{1-[(3-ethoxyphenyl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-{1-[(3-ethoxyphenyl)methyl]piperidin-4-yl}propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-[1-(3-ethoxybenzyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.059551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7965174
• LogD (pH = 7.4): -0.42302328
• Log P: 2.255438
• 摩尔折射率: 108.1085 cm^3
• 极化性: 42.165592 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -2.22
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7