N-[2-(dimethylamino)ethyl]-3-{1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-4-yl}propanamide

• ChemBase编号: 614752
• 分子式: C23H43N3O
• 平均质量: 377.60702
• 单一同位素质量: 377.34061301
• SMILES: C1(=C(CCCC1(C)C)C)CCN1CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)CCC1=C(C)CCCC1(C)C)C
• InChI: InChI=1S/C23H43N3O/c1-19-7-6-13-23(2,3)21(19)12-17-26-15-10-20(11-16-26)8-9-22(27)24-14-18-25(4)5/h20H,6-18H2,1-5H3,(H,24,27)
• InChIKey: BPDOXOLUEWZMIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-{1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-{1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-4-yl}propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-{1-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.268564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1226637
• LogD (pH = 7.4): -0.5882152
• Log P: 3.2375743
• 摩尔折射率: 116.8628 cm^3
• 极化性: 45.68108 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.86
• LOG S: -3.31
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8