N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine

• ChemBase编号: 672634
• 分子式: C29H40N4O2
• 平均质量: 476.6535
• 单一同位素质量: 476.31512654
• SMILES: C(=O)(N1CCOCC1)c1ccc(N2CCC(CC2)NCCN2CC(c3c(C)cccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCN1CCC(C1)c1ccccc1C)N1CCOCC1
• InChI: InChI=1S/C29H40N4O2/c1-23-4-2-3-5-28(23)25-10-14-31(22-25)17-13-30-26-11-15-32(16-12-26)27-8-6-24(7-9-27)29(34)33-18-20-35-21-19-33/h2-9,25-26,30H,10-22H2,1H3
• InChIKey: UXAFMOXRLDNXTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine
• IUPAC传统名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine
• 别名: N-{2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}-1-[4-(4-morpholinylcarbonyl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3427025
• LogD (pH = 7.4): 0.59843737
• Log P: 3.24118
• 摩尔折射率: 143.7572 cm^3
• 极化性: 54.771305 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.55
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7