N,N-dimethyl-4-[3-(naphthalene-1-carbonyl)piperidine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 782980
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(=O)C2CCN(C(=O)N(C)C)CC2)CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc2c1cccc2)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C25H31N3O3/c1-26(2)25(31)27-15-12-19(13-16-27)24(30)28-14-6-9-20(17-28)23(29)22-11-5-8-18-7-3-4-10-21(18)22/h3-5,7-8,10-11,19-20H,6,9,12-17H2,1-2H3
• InChIKey: VVKYEOQFDTVCTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[3-(naphthalene-1-carbonyl)piperidine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-[3-(naphthalene-1-carbonyl)piperidine-1-carbonyl]piperidine-1-carboxamide
• 别名: N,N-dimethyl-4-{[3-(1-naphthoyl)-1-piperidinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.180935
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2171235
• LogD (pH = 7.4): 2.2171245
• Log P: 2.2171245
• 摩尔折射率: 121.2221 cm^3
• 极化性: 47.606804 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.09
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3