(3S,5R)-N-ethyl-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carboxamide

• ChemBase编号: 594931
• 分子式: C14H29N3O3
• 平均质量: 287.39836
• 单一同位素质量: 287.2208918
• SMILES: N1(C(=O)NCC)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)NCC)C
• InChI: InChI=1S/C14H29N3O3/c1-4-15-14(19)17-9-12(7-13(10-17)11-18)8-16(2)5-6-20-3/h12-13,18H,4-11H2,1-3H3,(H,15,19)/t12-,13+/m1/s1
• InChIKey: OQSGCEFFAYSRMF-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N-ethyl-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carboxamide
• IUPAC传统名: (3S,5R)-N-ethyl-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carboxamide
• 别名: (3S*,5R*)-N-ethyl-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-piperidinecarboxamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -4.1745005
• LogD (pH = 7.4): -2.6870413
• Log P: -0.8841587
• 摩尔折射率: 80.0966 cm^3
• 极化性: 30.989624 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.149119
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: -1.14
• LOG S: -1.63
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4